iterations/neb1_max2_image04_iter25_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 10:28:38
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 2 2.77 4 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 44 2.78
19 2.78 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 28 2.77 18 2.77 24 2.77 27 2.77 17 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 19 2.77 23 2.77 38 2.77 30 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 20 2.77 26 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 32 2.77 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.77 49 2.77 35 2.78
27 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 47 2.77 36 2.77 33 2.77 43 2.78
40 2.78 53 2.80 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 19 2.77 40 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 62 2.77 43 2.78
44 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 42 2.77 35 2.77 48 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 19 2.76 39 2.76 26 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.828 0.158- 32 2.77 43 2.77 53 2.77 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 50 2.77 60 2.77 33 2.77 42 2.78 53 2.78 51 2.80 43 2.80
62 2.80
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.77 57 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 57 2.76 58 2.76 35 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 54 2.77 40 2.77 36 2.77 58 2.77 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 52 2.77 57 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 52 2.77 49 2.77 64 2.77 62 2.79 44 2.80 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.17 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.79 53 2.79
43 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 62 2.77 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 36 2.81
41 2.81
65 0.562 0.381 0.335- 71 1.03 69 1.59 73 1.91 66 2.02
66 0.460 0.568 0.303- 69 1.03 65 2.02 62 2.17
67 0.246 0.508 0.329- 70 0.98 68 1.54
68 0.104 0.643 0.329- 70 0.98 67 1.54
69 0.423 0.526 0.327- 66 1.03 65 1.59
70 0.151 0.547 0.318- 68 0.98 67 0.98
71 0.601 0.343 0.367- 65 1.03
72 0.339 0.469 0.396-
73 0.469 0.471 0.391- 65 1.91
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660824890 0.663020700 0.000679500
0.411064390 0.913043240 0.000549070
0.410976210 0.663118070 0.000645720
0.160801640 0.913092410 0.000891500
0.910821320 0.412912510 0.000720750
0.911153560 0.162727900 0.001049150
0.661049400 0.412902500 0.000759620
0.160991780 0.163059130 0.000719530
0.910873770 0.913021060 0.001061870
0.910603160 0.663172480 0.000564690
0.660801930 0.912978370 0.000788790
0.160844020 0.663065320 0.000543820
0.661035320 0.162732420 0.000909560
0.411133400 0.412815390 0.000690080
0.411071220 0.162801420 0.000875460
0.160979520 0.412855370 0.000555440
0.744416520 0.745841780 0.079762370
0.744724130 0.495525460 0.079748930
0.494445590 0.746180260 0.079645830
0.994479320 0.495800210 0.079439260
0.494591830 0.995767360 0.079970200
0.244786110 0.245943250 0.079819380
0.244606650 0.996311170 0.079650400
0.995057110 0.245585390 0.079933350
0.494628980 0.495792350 0.079559270
0.244361950 0.745876650 0.079617640
0.244537060 0.495673890 0.079393740
0.994588250 0.745632330 0.079731460
0.744946130 0.245351060 0.079895880
0.744436490 0.995750940 0.080069300
0.494611600 0.245693370 0.079903020
0.994922330 0.995181150 0.080343000
0.328375710 0.328406420 0.157390670
0.077867390 0.578378930 0.156740720
0.077963230 0.328373770 0.157453410
0.827943260 0.578135360 0.157241130
0.578113710 0.078793400 0.157863080
0.578000420 0.828737690 0.157651590
0.327881620 0.079001260 0.157696540
0.827749680 0.829216780 0.157525050
0.578587300 0.578431730 0.157168660
0.579114400 0.328247870 0.157318790
0.328179900 0.578650790 0.156835850
0.828758290 0.327745080 0.157602660
0.327403730 0.830043750 0.157068430
0.077992780 0.078641620 0.157839330
0.078363940 0.828112180 0.157978450
0.828373820 0.078387830 0.157992140
0.412619950 0.410208650 0.235559460
0.411688110 0.160879910 0.236965890
0.160412490 0.410394520 0.235493440
0.661782580 0.161270990 0.237094150
0.161411950 0.661168700 0.235726030
0.910966160 0.911757850 0.237201700
0.909399430 0.662346430 0.235490800
0.661102760 0.911894100 0.237010350
0.161258040 0.160953670 0.236970470
0.910784780 0.411388620 0.236701010
0.911363690 0.161353180 0.237204560
0.662331550 0.411132530 0.236577520
0.411336080 0.912055940 0.236783350
0.411868610 0.663277140 0.235113210
0.161556700 0.912021170 0.236925600
0.661430380 0.661823680 0.236699630
0.561836560 0.381458210 0.334766750
0.460014030 0.567673710 0.302823650
0.246394540 0.508354450 0.329461420
0.103572210 0.642960530 0.328994380
0.423467340 0.525891390 0.326921380
0.150766140 0.547304200 0.317712620
0.600945840 0.342578340 0.367119360
0.339068760 0.468642300 0.396047800
0.468950690 0.470999870 0.390562760
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66082489 0.66302070 0.00067950
0.41106439 0.91304324 0.00054907
0.41097621 0.66311807 0.00064572
0.16080164 0.91309241 0.00089150
0.91082132 0.41291251 0.00072075
0.91115356 0.16272790 0.00104915
0.66104940 0.41290250 0.00075962
0.16099178 0.16305913 0.00071953
0.91087377 0.91302106 0.00106187
0.91060316 0.66317248 0.00056469
0.66080193 0.91297837 0.00078879
0.16084402 0.66306532 0.00054382
0.66103532 0.16273242 0.00090956
0.41113340 0.41281539 0.00069008
0.41107122 0.16280142 0.00087546
0.16097952 0.41285537 0.00055544
0.74441652 0.74584178 0.07976237
0.74472413 0.49552546 0.07974893
0.49444559 0.74618026 0.07964583
0.99447932 0.49580021 0.07943926
0.49459183 0.99576736 0.07997020
0.24478611 0.24594325 0.07981938
0.24460665 0.99631117 0.07965040
0.99505711 0.24558539 0.07993335
0.49462898 0.49579235 0.07955927
0.24436195 0.74587665 0.07961764
0.24453706 0.49567389 0.07939374
0.99458825 0.74563233 0.07973146
0.74494613 0.24535106 0.07989588
0.74443649 0.99575094 0.08006930
0.49461160 0.24569337 0.07990302
0.99492233 0.99518115 0.08034300
0.32837571 0.32840642 0.15739067
0.07786739 0.57837893 0.15674072
0.07796323 0.32837377 0.15745341
0.82794326 0.57813536 0.15724113
0.57811371 0.07879340 0.15786308
0.57800042 0.82873769 0.15765159
0.32788162 0.07900126 0.15769654
0.82774968 0.82921678 0.15752505
0.57858730 0.57843173 0.15716866
0.57911440 0.32824787 0.15731879
0.32817990 0.57865079 0.15683585
0.82875829 0.32774508 0.15760266
0.32740373 0.83004375 0.15706843
0.07799278 0.07864162 0.15783933
0.07836394 0.82811218 0.15797845
0.82837382 0.07838783 0.15799214
0.41261995 0.41020865 0.23555946
0.41168811 0.16087991 0.23696589
0.16041249 0.41039452 0.23549344
0.66178258 0.16127099 0.23709415
0.16141195 0.66116870 0.23572603
0.91096616 0.91175785 0.23720170
0.90939943 0.66234643 0.23549080
0.66110276 0.91189410 0.23701035
0.16125804 0.16095367 0.23697047
0.91078478 0.41138862 0.23670101
0.91136369 0.16135318 0.23720456
0.66233155 0.41113253 0.23657752
0.41133608 0.91205594 0.23678335
0.41186861 0.66327714 0.23511321
0.16155670 0.91202117 0.23692560
0.66143038 0.66182368 0.23669963
0.56183656 0.38145821 0.33476675
0.46001403 0.56767371 0.30282365
0.24639454 0.50835445 0.32946142
0.10357221 0.64296053 0.32899438
0.42346734 0.52589139 0.32692138
0.15076614 0.54730420 0.31771262
0.60094584 0.34257834 0.36711936
0.33906876 0.46864230 0.39604780
0.46895069 0.47099987 0.39056276
position of ions in cartesian coordinates (Angst):
11.00192025 6.36601733 0.01974111
9.61883806 8.76661783 0.01595181
8.23241296 6.36695223 0.01875972
6.84447282 8.76708994 0.02590023
12.38714338 3.96459446 0.02093953
11.00394124 1.56243784 0.03048034
9.61789186 3.96449835 0.02206879
2.68880958 1.56561816 0.02090408
15.16005117 8.76640487 0.03084988
13.77202806 6.36747465 0.01640561
12.38729331 8.76599498 0.02291625
5.45893023 6.36644575 0.01579928
8.23093065 1.56248124 0.02642491
6.84661554 3.96366196 0.02004849
5.45998644 1.56314375 0.02543422
4.07340639 3.96404583 0.01613687
12.38780664 7.16122694 2.31728925
11.00360131 4.75780570 2.31689879
9.61828056 7.16447687 2.31390348
13.77413491 4.76044372 2.30790212
11.00347529 9.56089647 2.32332721
4.07729274 2.36143305 2.31894553
8.23492945 9.56611788 2.31403625
12.39348769 2.35799704 2.32225663
8.23230115 4.76036826 2.31138870
6.84394547 7.16156175 2.31308449
5.45890064 4.75923086 2.30657966
15.16027425 7.15921590 2.31639124
9.61923355 2.35574711 2.32116804
13.77338675 9.56073882 2.32620631
6.84569750 2.35903382 2.32137547
16.54733934 9.55526796 2.33415795
5.46117257 3.15320617 4.57257862
4.06952203 5.55332630 4.55369600
2.68469373 3.15289268 4.57440137
12.38418716 5.55098766 4.56823412
6.84627546 0.75653769 4.58630327
11.00229742 7.95715503 4.58015897
4.07312984 0.75853347 4.58146488
13.77389803 7.96175503 4.57648268
9.62124575 5.55383326 4.56612869
8.24020817 3.15168385 4.57049033
6.84621857 5.55593658 4.55645976
11.00519755 3.14685629 4.57873744
8.23119733 7.96969521 4.56321677
1.30064388 0.75508037 4.58561327
5.45941079 7.95114917 4.58965504
9.61863575 0.75264360 4.59005277
6.84864644 3.93863325 6.84357052
5.45617405 1.54469430 6.88443071
4.05347819 3.94041789 6.84165248
8.23111409 1.54844927 6.88815697
5.45471300 6.34823529 6.84840979
15.15407295 8.75427611 6.89128156
13.75410326 6.35954330 6.84157579
12.38461799 8.75558432 6.88572238
2.68009006 1.54540251 6.88456377
12.37829066 3.94996278 6.87673531
10.99865024 1.54923842 6.89136465
9.62229519 3.94750392 6.87314762
9.61637721 8.75713823 6.87912748
8.24318870 6.36847955 6.83060589
6.84690573 8.75680439 6.88326019
11.00199764 6.35452410 6.87669521
8.34361931 3.66258486 9.72578161
8.24699936 5.45053974 8.79775750
5.54978837 4.88098372 9.57164897
4.71251359 6.17340888 9.55808033
7.61019174 5.04936528 9.49785468
4.70548192 5.25496115 9.23031799
8.56169137 3.28927837 10.66570297
6.35711580 4.49968606 11.50614393
7.81017269 4.52232236 11.34679029
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4612 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4225861E+04 (-0.2538400E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14380.994885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007276 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959093
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -404281.52672797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70823173
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00183639
eigenvalues EBANDS = 2476.54331903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.86093556 eV
energy without entropy = 4225.86277195 energy(sigma->0) = 4225.86154769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4328574E+04 (-0.3925724E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14380.994885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007276 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959093
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -404281.52672797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70823173
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00159588
eigenvalues EBANDS = -1852.03363784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.71258905 eV
energy without entropy = -102.71418493 energy(sigma->0) = -102.71312101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3229875E+03 (-0.3024017E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14380.994885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007276 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959093
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -404281.52672797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70823173
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00946397
eigenvalues EBANDS = -2175.02900949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.70009261 eV
energy without entropy = -425.70955658 energy(sigma->0) = -425.70324726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10936
total energy-change (2. order) :-0.8656428E+01 (-0.8536827E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14380.994885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007276 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959093
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -404281.52672797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70823173
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01115979
eigenvalues EBANDS = -2183.68713338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.35652067 eV
energy without entropy = -434.36768047 energy(sigma->0) = -434.36024061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.2950905E+00 (-0.2943065E+00)
number of electron 674.0000010 magnetization 69.8669326
augmentation part 188.2973339 magnetization 53.6771562
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14380.994885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98199E+01 rms(broyden)= 0.98195E+01
rms(prec ) = 0.98964E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959093
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -404281.52672797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70823173
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01094492
eigenvalues EBANDS = -2183.98200897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.65161114 eV
energy without entropy = -434.66255606 energy(sigma->0) = -434.65525945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9691
total energy-change (2. order) : 0.4757013E+02 (-0.1102940E+02)
number of electron 674.0000010 magnetization 67.4205475
augmentation part 199.4823824 magnetization 49.6579946
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.798687 electrons x Angstroem
Tr[quadrupol] -14368.322644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018662 eV
added-field ion interaction 6.823721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73621E+01 rms(broyden)= 0.73616E+01
rms(prec ) = 0.79393E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8421
0.8421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.45737395
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403452.20520602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.63827795
PAW double counting = 51941.49858015 -50233.30789882
entropy T*S EENTRO = 0.00501594
eigenvalues EBANDS = -2887.79406130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.08148362 eV
energy without entropy = -387.08649956 energy(sigma->0) = -387.08315560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11229
total energy-change (2. order) :-0.4040088E+03 (-0.4157470E+02)
number of electron 674.0000009 magnetization 66.0706729
augmentation part 181.8615675 magnetization 46.3125741
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.403377 electrons x Angstroem
Tr[quadrupol] -14385.373313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.199544 eV
added-field ion interaction -112.023963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15525E+02 rms(broyden)= 0.15525E+02
rms(prec ) = 0.20581E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5527
0.9790 0.1263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1240.42880819
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -404213.25910939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.53601785
PAW double counting = 55466.85056274 -53788.69776745
entropy T*S EENTRO = -0.00728355
eigenvalues EBANDS = -2370.56794676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -791.09028384 eV
energy without entropy = -791.08300029 energy(sigma->0) = -791.08785599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9917
total energy-change (2. order) : 0.3040115E+03 (-0.9364681E+01)
number of electron 674.0000010 magnetization 63.0270072
augmentation part 195.3473042 magnetization 51.7688014
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.163867 electrons x Angstroem
Tr[quadrupol] -14384.429218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039628 eV
added-field ion interaction 30.778873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87839E+01 rms(broyden)= 0.87836E+01
rms(prec ) = 0.98292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6039
1.3287 0.3295 0.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.39155969
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -404049.16685715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.84308101
PAW double counting = 57276.96240401 -55621.15068064
entropy T*S EENTRO = 0.00915800
eigenvalues EBANDS = -2351.59392867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -487.07882921 eV
energy without entropy = -487.08798721 energy(sigma->0) = -487.08188188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10233
total energy-change (2. order) : 0.4769584E+02 (-0.6901760E+01)
number of electron 674.0000010 magnetization 60.4535611
augmentation part 199.2849361 magnetization 50.2075800
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.183794 electrons x Angstroem
Tr[quadrupol] -14363.762491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.040997 eV
added-field ion interaction -38.369805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65888E+01 rms(broyden)= 0.65886E+01
rms(prec ) = 0.91818E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6941
1.6826 0.6364 0.3406 0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.24151236
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403403.40298814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.84783825
PAW double counting = 60131.78477044 -58507.58793415
entropy T*S EENTRO = 0.00144131
eigenvalues EBANDS = -2853.89406115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -439.38298656 eV
energy without entropy = -439.38442787 energy(sigma->0) = -439.38346699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10255
total energy-change (2. order) : 0.7120548E+02 (-0.3238718E+01)
number of electron 674.0000010 magnetization 58.3116565
augmentation part 200.1976613 magnetization 41.1707474
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.957717 electrons x Angstroem
Tr[quadrupol] -14391.660313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026833 eV
added-field ion interaction -31.042063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22343E+01 rms(broyden)= 0.22339E+01
rms(prec ) = 0.23263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
1.9559 0.5718 0.5718 0.3277 0.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.58341799
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -404038.38631887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16206384
PAW double counting = 60608.05938543 -58980.89642929
entropy T*S EENTRO = 0.00030222
eigenvalues EBANDS = -2162.32636371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.17750788 eV
energy without entropy = -368.17781009 energy(sigma->0) = -368.17760862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10106
total energy-change (2. order) :-0.4733112E+01 (-0.1437654E+01)
number of electron 674.0000010 magnetization 57.0201755
augmentation part 201.2232422 magnetization 41.7214088
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.378192 electrons x Angstroem
Tr[quadrupol] -14385.715342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004184 eV
added-field ion interaction -14.514942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23041E+01 rms(broyden)= 0.23038E+01
rms(prec ) = 0.24184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6752
2.0703 0.5419 0.5419 0.1171 0.4691 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.13318798
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403884.23480365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.90490805
PAW double counting = 61399.55758498 -59779.74661433
entropy T*S EENTRO = -0.00041244
eigenvalues EBANDS = -2327.15090457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.91061945 eV
energy without entropy = -372.91020702 energy(sigma->0) = -372.91048197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10244
total energy-change (2. order) : 0.1512506E+01 (-0.3945657E+00)
number of electron 674.0000010 magnetization 54.7908686
augmentation part 201.2178908 magnetization 37.4554886
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.155043 electrons x Angstroem
Tr[quadrupol] -14386.369217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000703 eV
added-field ion interaction 6.413097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16333E+01 rms(broyden)= 0.16331E+01
rms(prec ) = 0.19906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7013
2.1757 0.6845 0.6845 0.6411 0.1170 0.3031 0.3031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.06470802
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403887.84619607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.80976564
PAW double counting = 61647.37091075 -60028.85536125
entropy T*S EENTRO = 0.00341225
eigenvalues EBANDS = -2342.57178780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.39811392 eV
energy without entropy = -371.40152618 energy(sigma->0) = -371.39925134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) :-0.5308344E+01 (-0.2774819E+00)
number of electron 674.0000010 magnetization 53.2138600
augmentation part 200.8707073 magnetization 37.6566100
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.286672 electrons x Angstroem
Tr[quadrupol] -14382.523348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002404 eV
added-field ion interaction 9.291786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15527E+01 rms(broyden)= 0.15526E+01
rms(prec ) = 0.16895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6883
2.0805 0.8325 0.8325 0.5364 0.5364 0.1170 0.2853 0.2853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.94169652
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403843.58923443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.08314794
PAW double counting = 61930.12174977 -60313.19967772
entropy T*S EENTRO = -0.00661535
eigenvalues EBANDS = -2389.68395908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.70645783 eV
energy without entropy = -376.69984248 energy(sigma->0) = -376.70425271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) :-0.2648537E+01 (-0.1610752E+00)
number of electron 674.0000010 magnetization 52.1536025
augmentation part 200.6789019 magnetization 35.9444405
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.190090 electrons x Angstroem
Tr[quadrupol] -14380.872631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001057 eV
added-field ion interaction 4.459834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13531E+01 rms(broyden)= 0.13531E+01
rms(prec ) = 0.15991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6585
1.9281 1.0079 1.0079 0.5372 0.5372 0.1170 0.2701 0.2701 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.11109116
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403825.25005189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.61832675
PAW double counting = 61834.53472348 -60215.39759545
entropy T*S EENTRO = -0.00340047
eigenvalues EBANDS = -2406.59452267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.35499457 eV
energy without entropy = -379.35159410 energy(sigma->0) = -379.35386108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10210
total energy-change (2. order) :-0.2668229E+01 (-0.1023294E+00)
number of electron 674.0000010 magnetization 49.8410034
augmentation part 200.5202876 magnetization 33.7174610
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.067535 electrons x Angstroem
Tr[quadrupol] -14381.300246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction 3.397986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11525E+01 rms(broyden)= 0.11524E+01
rms(prec ) = 0.13870E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6825
1.5923 1.5923 1.1416 0.5060 0.5060 0.5036 0.1170 0.3282 0.3282 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.05016756
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403839.31703557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.00011228
PAW double counting = 61665.65196580 -60043.92549658
entropy T*S EENTRO = -0.00237324
eigenvalues EBANDS = -2395.10699868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.02322390 eV
energy without entropy = -382.02085066 energy(sigma->0) = -382.02243282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11324
total energy-change (2. order) :-0.5672437E+01 (-0.2074341E+00)
number of electron 674.0000010 magnetization 47.6345021
augmentation part 200.2492565 magnetization 32.5002055
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.207509 electrons x Angstroem
Tr[quadrupol] -14381.621344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001260 eV
added-field ion interaction 5.487637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10142E+01 rms(broyden)= 0.10142E+01
rms(prec ) = 0.11114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7080
1.8759 1.8759 0.9764 0.5692 0.5692 0.6808 0.1170 0.3181 0.3181 0.2783
0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.13869230
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403860.87059798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.23158769
PAW double counting = 61630.62251223 -60007.83304092
entropy T*S EENTRO = 0.00219645
eigenvalues EBANDS = -2378.61344563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.69566134 eV
energy without entropy = -387.69785779 energy(sigma->0) = -387.69639349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10695
total energy-change (2. order) :-0.3521421E+01 (-0.8987153E-01)
number of electron 674.0000010 magnetization 46.1711039
augmentation part 200.2089417 magnetization 31.4064018
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.295373 electrons x Angstroem
Tr[quadrupol] -14381.761403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002552 eV
added-field ion interaction 14.861468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68218E+00 rms(broyden)= 0.68216E+00
rms(prec ) = 0.72021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7068
1.9668 1.9668 0.8307 0.8307 0.6030 0.6030 0.1170 0.4528 0.3010 0.3010
0.3052 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.51123041
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403858.73636485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.31350640
PAW double counting = 61657.10791475 -60034.71342907
entropy T*S EENTRO = 0.00109215
eigenvalues EBANDS = -2390.32746697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.21708265 eV
energy without entropy = -391.21817481 energy(sigma->0) = -391.21744670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10244
total energy-change (2. order) :-0.2427903E+01 (-0.2792037E-01)
number of electron 674.0000010 magnetization 43.8042654
augmentation part 200.2644729 magnetization 29.4880498
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.301273 electrons x Angstroem
Tr[quadrupol] -14381.489435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002655 eV
added-field ion interaction 17.854952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63636E+00 rms(broyden)= 0.63635E+00
rms(prec ) = 0.67016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7314
2.0762 2.0762 0.8848 0.8848 0.5920 0.5920 0.6009 0.6009 0.1170 0.3147
0.3147 0.2476 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.50461172
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403847.22650602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.35673430
PAW double counting = 61621.06168217 -59998.68628113
entropy T*S EENTRO = -0.00562915
eigenvalues EBANDS = -2405.27603198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.64498556 eV
energy without entropy = -393.63935641 energy(sigma->0) = -393.64310918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11300
total energy-change (2. order) :-0.2825468E+01 (-0.5535105E-01)
number of electron 674.0000010 magnetization 39.8773935
augmentation part 200.3225259 magnetization 26.5049230
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.309760 electrons x Angstroem
Tr[quadrupol] -14381.193724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002807 eV
added-field ion interaction 18.357934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63636E+00 rms(broyden)= 0.63635E+00
rms(prec ) = 0.66977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7800
2.5835 1.9510 1.2315 1.2315 0.5758 0.5758 0.6474 0.6474 0.1170 0.3155
0.3155 0.2621 0.2621 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.00744162
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403838.52902287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.36263349
PAW double counting = 61573.99633694 -59951.50555649
entropy T*S EENTRO = -0.01502268
eigenvalues EBANDS = -2415.41369792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.47045339 eV
energy without entropy = -396.45543071 energy(sigma->0) = -396.46544583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12353
total energy-change (2. order) :-0.3747475E+01 (-0.1250865E+00)
number of electron 674.0000010 magnetization 36.9904169
augmentation part 200.3364718 magnetization 25.1209461
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.324423 electrons x Angstroem
Tr[quadrupol] -14381.254103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003079 eV
added-field ion interaction 18.259020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60895E+00 rms(broyden)= 0.60894E+00
rms(prec ) = 0.63168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7899
2.9497 1.9107 1.3902 1.3902 0.5810 0.5810 0.6464 0.6464 0.1170 0.3180
0.3180 0.3120 0.2707 0.2046 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.90825593
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403839.81864723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.83702367
PAW double counting = 61513.17455057 -59890.34294228
entropy T*S EENTRO = -0.01639058
eigenvalues EBANDS = -2415.58621263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.21792803 eV
energy without entropy = -400.20153745 energy(sigma->0) = -400.21246450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11685
total energy-change (2. order) :-0.2655548E+01 (-0.6182849E-01)
number of electron 674.0000010 magnetization 31.6551083
augmentation part 200.2635249 magnetization 20.7143618
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.312466 electrons x Angstroem
Tr[quadrupol] -14381.563376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002856 eV
added-field ion interaction 16.653768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47851E+00 rms(broyden)= 0.47851E+00
rms(prec ) = 0.48316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8719
3.7920 2.2001 1.5644 1.5644 0.6897 0.6897 0.5893 0.5893 0.5352 0.1170
0.3392 0.3128 0.3128 0.2512 0.2060 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.30322657
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403848.58824515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.84264815
PAW double counting = 61466.86651215 -59843.63249091
entropy T*S EENTRO = -0.01603336
eigenvalues EBANDS = -2406.27552826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.87347628 eV
energy without entropy = -402.85744292 energy(sigma->0) = -402.86813183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12877
total energy-change (2. order) :-0.4861338E+01 (-0.1626165E+00)
number of electron 674.0000010 magnetization 26.2696298
augmentation part 200.0518579 magnetization 17.2291029
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.204411 electrons x Angstroem
Tr[quadrupol] -14382.581626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001222 eV
added-field ion interaction 9.674913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43988E+00 rms(broyden)= 0.43987E+00
rms(prec ) = 0.45028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9486
5.2159 2.3073 1.6094 1.6094 0.7428 0.7428 0.5849 0.5849 0.5175 0.5175
0.1170 0.3126 0.3126 0.2901 0.2585 0.2045 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.32600532
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403871.78380995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.98568481
PAW double counting = 61349.61988647 -59725.43547573
entropy T*S EENTRO = -0.01568401
eigenvalues EBANDS = -2378.05785530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.73481385 eV
energy without entropy = -407.71912984 energy(sigma->0) = -407.72958585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12915
total energy-change (2. order) :-0.3138660E+01 (-0.1346395E+00)
number of electron 674.0000010 magnetization 23.2133209
augmentation part 199.9372715 magnetization 16.4777358
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.055417 electrons x Angstroem
Tr[quadrupol] -14383.786957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction 2.126876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48266E+00 rms(broyden)= 0.48264E+00
rms(prec ) = 0.50007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9427
5.6570 2.3527 1.6339 1.6339 0.7762 0.7762 0.5818 0.5818 0.5473 0.5473
0.1170 0.3116 0.3116 0.2911 0.2622 0.2017 0.2017 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.77910088
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403890.05255635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.45626626
PAW double counting = 61240.81166741 -59616.14296748
entropy T*S EENTRO = -0.02853647
eigenvalues EBANDS = -2353.32288308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.87347430 eV
energy without entropy = -410.84493783 energy(sigma->0) = -410.86396215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11568
total energy-change (2. order) :-0.1102098E+01 (-0.3861499E-01)
number of electron 674.0000010 magnetization 22.8375643
augmentation part 199.9160221 magnetization 17.6104755
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.062129 electrons x Angstroem
Tr[quadrupol] -14384.832332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction -2.013755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50704E+00 rms(broyden)= 0.50704E+00
rms(prec ) = 0.52133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9001
5.5608 2.3231 1.6186 1.6186 0.7762 0.7762 0.5826 0.5826 0.5598 0.5598
0.1170 0.3115 0.3115 0.3011 0.2598 0.2163 0.2072 0.1953 0.2244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.63844718
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403900.77393984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51228361
PAW double counting = 61191.45942422 -59566.85705138
entropy T*S EENTRO = -0.02955843
eigenvalues EBANDS = -2338.55161217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.97557226 eV
energy without entropy = -411.94601384 energy(sigma->0) = -411.96571946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10702
total energy-change (2. order) :-0.1133804E+00 (-0.2238436E-02)
number of electron 674.0000010 magnetization 24.5177929
augmentation part 199.9129348 magnetization 19.4895776
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.076164 electrons x Angstroem
Tr[quadrupol] -14384.980591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000170 eV
added-field ion interaction -2.468674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49912E+00 rms(broyden)= 0.49912E+00
rms(prec ) = 0.51107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8934
5.4368 2.2577 1.5881 1.5881 0.9527 0.7903 0.7903 0.5823 0.5823 0.5862
0.5862 0.1170 0.3111 0.3111 0.3071 0.2670 0.2447 0.2063 0.1974 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.18347109
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403902.55084284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40496747
PAW double counting = 61185.81580024 -59561.22205222
entropy T*S EENTRO = -0.02917457
eigenvalues EBANDS = -2336.31755633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.08895263 eV
energy without entropy = -412.05977806 energy(sigma->0) = -412.07922777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) : 0.4339256E+00 (-0.5364045E-02)
number of electron 674.0000010 magnetization 27.6656092
augmentation part 199.9420653 magnetization 21.6303652
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.019590 electrons x Angstroem
Tr[quadrupol] -14384.298952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.634961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47005E+00 rms(broyden)= 0.47005E+00
rms(prec ) = 0.48409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9445
5.4686 2.3298 2.2266 1.5685 1.5685 0.8459 0.8459 0.5802 0.5802 0.5942
0.5942 0.4802 0.1170 0.3130 0.3130 0.3264 0.2572 0.2572 0.2051 0.1972
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.01734261
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403894.17969307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.81631707
PAW double counting = 61216.00248644 -59591.48019378
entropy T*S EENTRO = -0.03143961
eigenvalues EBANDS = -2346.42628123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.65502705 eV
energy without entropy = -411.62358743 energy(sigma->0) = -411.64454718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12346
total energy-change (2. order) : 0.5112104E+00 (-0.1516992E-01)
number of electron 674.0000010 magnetization 31.9508090
augmentation part 199.9788313 magnetization 23.9738626
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.057353 electrons x Angstroem
Tr[quadrupol] -14383.420720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction 1.687839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41773E+00 rms(broyden)= 0.41772E+00
rms(prec ) = 0.42585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0754
6.2460 4.4125 2.2907 1.5949 1.5949 0.9721 0.9721 0.5828 0.5828 0.6704
0.6704 0.5710 0.1170 0.3741 0.3129 0.3129 0.3081 0.2563 0.2502 0.2052
0.1970 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.34005772
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403883.83238534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.43622451
PAW double counting = 61264.39584752 -59639.98339291
entropy T*S EENTRO = -0.01815108
eigenvalues EBANDS = -2359.10845158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.14381664 eV
energy without entropy = -411.12566555 energy(sigma->0) = -411.13776628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14321
total energy-change (2. order) :-0.1331930E+00 (-0.3150863E-01)
number of electron 674.0000010 magnetization 34.2758607
augmentation part 199.9643975 magnetization 24.5453760
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.073981 electrons x Angstroem
Tr[quadrupol] -14383.051259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000160 eV
added-field ion interaction 2.177171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58831E+00 rms(broyden)= 0.58830E+00
rms(prec ) = 0.60344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0734
6.0998 5.3945 2.3102 1.5879 1.5879 0.9795 0.9795 0.5831 0.5831 0.6687
0.6687 0.5574 0.1170 0.4026 0.3127 0.3127 0.3088 0.2579 0.2494 0.2053
0.1971 0.1657 0.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.82932602
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403882.96394312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.91656287
PAW double counting = 61289.77174662 -59665.28616355
entropy T*S EENTRO = -0.00932978
eigenvalues EBANDS = -2361.16164327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.27700968 eV
energy without entropy = -411.26767990 energy(sigma->0) = -411.27389975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10681
total energy-change (2. order) : 0.4291880E+00 (-0.3533775E-02)
number of electron 674.0000010 magnetization 26.6303694
augmentation part 199.9623451 magnetization 16.4582608
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.117960 electrons x Angstroem
Tr[quadrupol] -14382.421487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction 3.471453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67652E+00 rms(broyden)= 0.67652E+00
rms(prec ) = 0.68758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0004
7.2168 2.5078 2.2923 1.6563 1.6563 0.8138 0.9694 0.9694 0.5829 0.5829
0.6798 0.6798 0.5796 0.1170 0.4164 0.3130 0.3130 0.3144 0.2813 0.2528
0.2477 0.2051 0.1970 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.12336031
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403875.80637868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.50966708
PAW double counting = 61312.46202832 -59687.97206967
entropy T*S EENTRO = -0.00224175
eigenvalues EBANDS = -2369.78862177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84782163 eV
energy without entropy = -410.84557989 energy(sigma->0) = -410.84707439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14252
total energy-change (2. order) :-0.1390123E+01 (-0.3667044E-01)
number of electron 674.0000010 magnetization 19.8060459
augmentation part 199.9538539 magnetization 11.6840646
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.081075 electrons x Angstroem
Tr[quadrupol] -14384.916205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction -2.144063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50265E+00 rms(broyden)= 0.50264E+00
rms(prec ) = 0.52002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
10.4582 2.2696 1.7621 1.7621 1.8334 1.8334 1.0019 1.0019 0.6955 0.6955
0.5823 0.5823 0.5872 0.5872 0.1170 0.3443 0.3135 0.3135 0.3077 0.2548
0.2501 0.1970 0.2052 0.2069 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.50805959
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403903.92761404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71610309
PAW double counting = 61231.99902956 -59607.55302256
entropy T*S EENTRO = -0.01346971
eigenvalues EBANDS = -2335.59346555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.23794510 eV
energy without entropy = -412.22447539 energy(sigma->0) = -412.23345520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14775
total energy-change (2. order) :-0.5439397E+00 (-0.4108509E-01)
number of electron 674.0000010 magnetization 13.8158440
augmentation part 199.9214671 magnetization 8.7497245
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.319798 electrons x Angstroem
Tr[quadrupol] -14387.671234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002992 eV
added-field ion interaction -3.686406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54343E+00 rms(broyden)= 0.54341E+00
rms(prec ) = 0.55097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
13.7983 2.1734 1.9877 1.9877 1.8351 1.8351 1.0525 1.0525 0.7000 0.7000
0.5816 0.5816 0.5878 0.5878 0.1170 0.4077 0.3128 0.3128 0.3370 0.3069
0.2536 0.2508 0.2052 0.1970 0.1640 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.96291721
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403928.47449033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93748709
PAW double counting = 61179.05884973 -59554.99856037
entropy T*S EENTRO = -0.03164745
eigenvalues EBANDS = -2308.86287522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.78188482 eV
energy without entropy = -412.75023737 energy(sigma->0) = -412.77133567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13460
total energy-change (2. order) :-0.9929171E+00 (-0.2324989E-01)
number of electron 674.0000010 magnetization 7.3182214
augmentation part 199.9040435 magnetization 4.8761017
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.478639 electrons x Angstroem
Tr[quadrupol] -14389.731225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006702 eV
added-field ion interaction -4.089333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54732E+00 rms(broyden)= 0.54731E+00
rms(prec ) = 0.55223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
17.5549 2.1768 2.1768 2.0658 1.6650 1.6650 1.0706 1.0706 0.7627 0.7627
0.5811 0.5811 0.6216 0.6216 0.5313 0.1170 0.3677 0.3128 0.3128 0.3115
0.2794 0.2522 0.2522 0.2052 0.1970 0.1640 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.55628001
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403942.67929344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76931708
PAW double counting = 61163.78353328 -59540.27737947
entropy T*S EENTRO = -0.00922749
eigenvalues EBANDS = -2293.54446646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77480195 eV
energy without entropy = -413.76557447 energy(sigma->0) = -413.77172612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12502
total energy-change (2. order) :-0.6448875E+00 (-0.1344799E-01)
number of electron 674.0000010 magnetization 6.3565098
augmentation part 199.9488766 magnetization 5.3012340
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.538661 electrons x Angstroem
Tr[quadrupol] -14390.358471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008488 eV
added-field ion interaction -25.495143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34611E+00 rms(broyden)= 0.34611E+00
rms(prec ) = 0.35766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
17.8310 2.1954 2.1954 2.0552 1.6404 1.6404 1.0662 1.0662 0.7749 0.7749
0.5811 0.5811 0.6168 0.6168 0.5307 0.1170 0.3685 0.3128 0.3128 0.3112
0.2744 0.2522 0.2522 0.2052 0.1969 0.1639 0.1893 0.0858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.14868304
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403949.98684303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96797524
PAW double counting = 61141.66559897 -59518.60191627
entropy T*S EENTRO = 0.01869475
eigenvalues EBANDS = -2264.25831665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.41968942 eV
energy without entropy = -414.43838417 energy(sigma->0) = -414.42592101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10375
total energy-change (2. order) :-0.2598358E+00 (-0.9483699E-03)
number of electron 674.0000010 magnetization 6.2941555
augmentation part 199.9608162 magnetization 5.3075480
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.523011 electrons x Angstroem
Tr[quadrupol] -14389.963985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008002 eV
added-field ion interaction -34.117235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29298E+00 rms(broyden)= 0.29298E+00
rms(prec ) = 0.30543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
18.0284 2.2292 2.2292 2.0319 1.6464 1.6464 1.0581 1.0581 0.7685 0.7685
0.5806 0.5806 0.6091 0.6091 0.5343 0.4067 0.4067 0.1170 0.3562 0.3128
0.3128 0.3110 0.2767 0.2521 0.2521 0.2052 0.1970 0.1640 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.52707768
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403947.63941420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66579231
PAW double counting = 61142.19438017 -59519.24572446
entropy T*S EENTRO = 0.01685066
eigenvalues EBANDS = -2257.82492193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67952526 eV
energy without entropy = -414.69637592 energy(sigma->0) = -414.68514215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10382
total energy-change (2. order) :-0.2908396E-01 (-0.2891662E-03)
number of electron 674.0000010 magnetization 5.9051048
augmentation part 199.9711248 magnetization 4.9293730
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.511322 electrons x Angstroem
Tr[quadrupol] -14389.570077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007649 eV
added-field ion interaction -37.931502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27890E+00 rms(broyden)= 0.27890E+00
rms(prec ) = 0.28799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3733
19.6297 2.3768 2.3768 1.8882 1.5951 1.5951 1.0079 1.0079 1.0602 1.0602
0.7377 0.7377 0.5815 0.5815 0.6180 0.6180 0.5538 0.1170 0.3558 0.3129
0.3129 0.3121 0.2873 0.2523 0.2519 0.1640 0.2052 0.2159 0.1970 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.71316394
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403943.49330877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.61305536
PAW double counting = 61147.48748659 -59524.62027326
entropy T*S EENTRO = 0.01642530
eigenvalues EBANDS = -2258.05159290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70860922 eV
energy without entropy = -414.72503452 energy(sigma->0) = -414.71408432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13024
total energy-change (2. order) :-0.2483265E+00 (-0.2006224E-02)
number of electron 674.0000010 magnetization 4.6245827
augmentation part 200.0204673 magnetization 3.7176990
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.503479 electrons x Angstroem
Tr[quadrupol] -14388.812348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007416 eV
added-field ion interaction -38.851853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25318E+00 rms(broyden)= 0.25317E+00
rms(prec ) = 0.26845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4067
21.2809 2.5084 2.5084 1.7022 1.3573 1.3573 1.4368 1.4368 1.0892 1.0892
0.7056 0.7056 0.5815 0.5815 0.6204 0.6204 0.5619 0.1170 0.3748 0.3130
0.3130 0.3179 0.3097 0.2757 0.2544 0.2498 0.2052 0.1970 0.1640 0.1887
0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.79304600
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403921.27805290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26159550
PAW double counting = 61172.14931678 -59549.67846886
entropy T*S EENTRO = 0.01412051
eigenvalues EBANDS = -2278.84492728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95693572 eV
energy without entropy = -414.97105623 energy(sigma->0) = -414.96164256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12721
total energy-change (2. order) :-0.1747023E+00 (-0.1693323E-02)
number of electron 674.0000010 magnetization 3.2705146
augmentation part 200.0652908 magnetization 2.5271037
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.487083 electrons x Angstroem
Tr[quadrupol] -14388.550040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006941 eV
added-field ion interaction -37.586628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17731E+00 rms(broyden)= 0.17731E+00
rms(prec ) = 0.18756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4353
22.3277 2.7195 2.7195 1.7341 1.7341 1.3321 1.3321 1.4173 1.1067 1.1067
0.7016 0.7016 0.5819 0.5819 0.6543 0.6543 0.5580 0.5580 0.1170 0.3605
0.3127 0.3127 0.3210 0.2969 0.2572 0.2508 0.2508 0.2052 0.1970 0.1885
0.1640 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.05874574
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403904.01270208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96816331
PAW double counting = 61181.73282274 -59559.54967107
entropy T*S EENTRO = 0.00809394
eigenvalues EBANDS = -2296.96352510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13163799 eV
energy without entropy = -415.13973194 energy(sigma->0) = -415.13433597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12415
total energy-change (2. order) :-0.1502767E+00 (-0.1446581E-02)
number of electron 674.0000010 magnetization 2.8269961
augmentation part 200.1030372 magnetization 2.3397854
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.435291 electrons x Angstroem
Tr[quadrupol] -14388.393795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005543 eV
added-field ion interaction -32.291218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13861E+00 rms(broyden)= 0.13861E+00
rms(prec ) = 0.15568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4214
22.4671 2.8945 2.8945 1.8155 1.8155 1.3370 1.3370 1.3026 1.1076 1.1076
0.6993 0.6993 0.6749 0.6749 0.5825 0.5825 0.5399 0.5399 0.4595 0.1170
0.3478 0.3129 0.3129 0.3116 0.2926 0.2548 0.2492 0.2492 0.2052 0.1970
0.1885 0.1640 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.35555304
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403885.93786797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68961075
PAW double counting = 61189.42941216 -59567.50655155
entropy T*S EENTRO = 0.00254054
eigenvalues EBANDS = -2319.94104620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28191470 eV
energy without entropy = -415.28445524 energy(sigma->0) = -415.28276155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11845
total energy-change (2. order) :-0.7432390E-01 (-0.9452270E-03)
number of electron 674.0000010 magnetization 2.4605501
augmentation part 200.1271592 magnetization 2.0778985
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.394147 electrons x Angstroem
Tr[quadrupol] -14387.871968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004545 eV
added-field ion interaction -28.063078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91146E-01 rms(broyden)= 0.91142E-01
rms(prec ) = 0.96405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4269
22.8782 2.9981 2.9981 1.8667 1.8667 1.3538 1.3538 1.5280 1.0679 1.0679
0.7495 0.7495 0.7099 0.7099 0.5823 0.5823 0.5979 0.5979 0.5231 0.1170
0.3602 0.3499 0.3130 0.3130 0.3075 0.2932 0.2544 0.2495 0.2478 0.2052
0.1970 0.1885 0.1640 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.58469219
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403866.04771707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51037156
PAW double counting = 61203.89844308 -59582.19779353
entropy T*S EENTRO = 0.00045256
eigenvalues EBANDS = -2343.73112192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.35623860 eV
energy without entropy = -415.35669116 energy(sigma->0) = -415.35638946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11644
total energy-change (2. order) :-0.1709384E+00 (-0.7583101E-03)
number of electron 674.0000010 magnetization 2.0390387
augmentation part 200.1415294 magnetization 1.7257601
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.351978 electrons x Angstroem
Tr[quadrupol] -14387.221118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003624 eV
added-field ion interaction -22.960308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84911E-01 rms(broyden)= 0.84908E-01
rms(prec ) = 0.89178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4187
23.2845 3.0612 3.0612 1.8132 1.8132 1.8154 1.3690 1.3690 1.0606 1.0606
0.7774 0.7774 0.7303 0.7303 0.5822 0.5822 0.5930 0.5930 0.4692 0.4692
0.1170 0.3615 0.3130 0.3130 0.3118 0.2993 0.2586 0.2560 0.2489 0.2361
0.2052 0.1970 0.1885 0.1640 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.68838242
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403842.92218526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25891660
PAW double counting = 61206.04971537 -59584.37167302
entropy T*S EENTRO = -0.00060929
eigenvalues EBANDS = -2371.85615838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52717703 eV
energy without entropy = -415.52656774 energy(sigma->0) = -415.52697393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11189
total energy-change (2. order) :-0.7797754E-01 (-0.4861543E-03)
number of electron 674.0000010 magnetization 1.4609189
augmentation part 200.1506034 magnetization 1.2239916
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.312770 electrons x Angstroem
Tr[quadrupol] -14386.668169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002862 eV
added-field ion interaction -19.469518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69593E-01 rms(broyden)= 0.69591E-01
rms(prec ) = 0.72415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
23.6944 3.1814 3.1814 2.1741 1.7232 1.7232 1.3840 1.3840 1.0581 1.0581
0.8163 0.8163 0.7214 0.7214 0.5822 0.5822 0.6224 0.6224 0.5705 0.5705
0.1170 0.3778 0.3130 0.3130 0.3396 0.3107 0.2913 0.2540 0.2505 0.2470
0.2052 0.1970 0.1640 0.1885 0.1723 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.17993464
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403824.70371322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12569491
PAW double counting = 61202.02673445 -59580.29462118
entropy T*S EENTRO = -0.00113776
eigenvalues EBANDS = -2393.56448095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60515457 eV
energy without entropy = -415.60401681 energy(sigma->0) = -415.60477532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11658
total energy-change (2. order) :-0.7849523E-01 (-0.6627248E-03)
number of electron 674.0000010 magnetization 0.5887670
augmentation part 200.1609619 magnetization 0.4521650
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.269334 electrons x Angstroem
Tr[quadrupol] -14386.096694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002122 eV
added-field ion interaction -15.158529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58301E-01 rms(broyden)= 0.58299E-01
rms(prec ) = 0.65598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
24.0158 3.4532 3.4532 2.4173 1.7029 1.7029 1.3919 1.3919 1.0384 1.0384
0.9190 0.8304 0.8304 0.6785 0.6785 0.5823 0.5823 0.6539 0.6539 0.5926
0.4354 0.1170 0.3546 0.3129 0.3129 0.3190 0.2978 0.2858 0.2531 0.2514
0.2452 0.2052 0.1970 0.1885 0.1640 0.1728 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.49166388
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403804.86997413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99051437
PAW double counting = 61198.35341166 -59576.57384400
entropy T*S EENTRO = -0.00182961
eigenvalues EBANDS = -2417.70002649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68364980 eV
energy without entropy = -415.68182019 energy(sigma->0) = -415.68303993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13140
total energy-change (2. order) :-0.1138916E+00 (-0.1958127E-02)
number of electron 674.0000010 magnetization 0.0877707
augmentation part 200.1864445 magnetization 0.1025225
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.184280 electrons x Angstroem
Tr[quadrupol] -14384.660738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000993 eV
added-field ion interaction -9.271929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42944E-01 rms(broyden)= 0.42938E-01
rms(prec ) = 0.50415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
24.2817 3.8694 3.1661 3.1661 1.7270 1.7270 1.3902 1.3902 1.3907 1.1457
1.1457 0.7691 0.7691 0.7127 0.7127 0.5823 0.5823 0.6213 0.6213 0.6384
0.5308 0.1170 0.3927 0.3496 0.3130 0.3130 0.3116 0.2948 0.2707 0.2532
0.2510 0.2441 0.2052 0.1970 0.1885 0.1640 0.1728 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.37939202
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403764.31522038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76351596
PAW double counting = 61204.84753797 -59583.10306391
entropy T*S EENTRO = -0.00203250
eigenvalues EBANDS = -2463.99410505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79754137 eV
energy without entropy = -415.79550887 energy(sigma->0) = -415.79686387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12651
total energy-change (2. order) :-0.1025937E+00 (-0.1383062E-02)
number of electron 674.0000010 magnetization -0.0988706
augmentation part 200.2036936 magnetization -0.0053033
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.125170 electrons x Angstroem
Tr[quadrupol] -14383.350833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000458 eV
added-field ion interaction -5.550921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44431E-01 rms(broyden)= 0.44428E-01
rms(prec ) = 0.47433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
24.4157 5.9386 2.8184 2.8184 1.7268 1.7268 1.7171 1.3890 1.3890 1.1399
1.1399 0.7731 0.7731 0.7354 0.7354 0.5823 0.5823 0.6498 0.6498 0.6320
0.4933 0.4665 0.1170 0.3608 0.3129 0.3129 0.3353 0.3118 0.2939 0.2639
0.2532 0.2511 0.2438 0.2052 0.1970 0.1885 0.1640 0.1727 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.10093504
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403731.62570378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58173677
PAW double counting = 61215.34883109 -59593.65397003
entropy T*S EENTRO = -0.00168949
eigenvalues EBANDS = -2500.27670921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90013508 eV
energy without entropy = -415.89844559 energy(sigma->0) = -415.89957192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11580
total energy-change (2. order) :-0.5335704E-01 (-0.5893139E-03)
number of electron 674.0000010 magnetization -0.1688006
augmentation part 200.2084610 magnetization -0.0538162
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.093797 electrons x Angstroem
Tr[quadrupol] -14382.530955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000257 eV
added-field ion interaction -3.879758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41385E-01 rms(broyden)= 0.41384E-01
rms(prec ) = 0.45316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4952
24.4981 7.1490 2.8738 2.8738 2.0152 1.7119 1.7119 1.3895 1.3895 1.0741
1.0741 0.8666 0.8666 0.7413 0.7413 0.7051 0.7051 0.5824 0.5824 0.5883
0.5883 0.5532 0.1170 0.4093 0.3546 0.3130 0.3130 0.3167 0.3072 0.2912
0.2593 0.2529 0.2513 0.2434 0.2052 0.1970 0.1885 0.1640 0.1727 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.77229955
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403713.46288040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49531841
PAW double counting = 61222.24044455 -59600.55439053
entropy T*S EENTRO = -0.00141120
eigenvalues EBANDS = -2520.06930703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95349212 eV
energy without entropy = -415.95208092 energy(sigma->0) = -415.95302172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11342
total energy-change (2. order) :-0.5837002E-01 (-0.4068841E-03)
number of electron 674.0000010 magnetization -0.2053701
augmentation part 200.2044916 magnetization -0.0980343
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.083479 electrons x Angstroem
Tr[quadrupol] -14382.112343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000204 eV
added-field ion interaction -3.203913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32045E-01 rms(broyden)= 0.32044E-01
rms(prec ) = 0.33793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
24.5686 8.4705 3.0515 3.0515 2.2083 1.6843 1.6843 1.3901 1.3901 1.0988
1.0988 1.0701 0.8812 0.7279 0.7279 0.7297 0.7297 0.5824 0.5824 0.6080
0.6080 0.4941 0.4941 0.1170 0.3667 0.3429 0.3130 0.3130 0.3132 0.2943
0.2811 0.2557 0.2515 0.2515 0.2431 0.2052 0.1970 0.1885 0.1640 0.1727
0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.44819767
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403705.73422287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43161960
PAW double counting = 61224.30517456 -59602.60113013
entropy T*S EENTRO = -0.00130209
eigenvalues EBANDS = -2528.48663341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01186214 eV
energy without entropy = -416.01056005 energy(sigma->0) = -416.01142811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11391
total energy-change (2. order) :-0.6270205E-01 (-0.2941332E-03)
number of electron 674.0000010 magnetization -0.2212354
augmentation part 200.1994170 magnetization -0.1327978
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.083746 electrons x Angstroem
Tr[quadrupol] -14381.808867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction -2.964292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23720E-01 rms(broyden)= 0.23719E-01
rms(prec ) = 0.25214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
24.6849 9.5354 3.1796 3.1796 2.2367 1.6555 1.6555 1.3905 1.3905 1.2644
1.1116 1.1116 0.9861 0.7321 0.7321 0.7188 0.7188 0.5824 0.5824 0.6225
0.6225 0.5662 0.5662 0.4206 0.1170 0.3581 0.3130 0.3130 0.3310 0.3090
0.2949 0.2720 0.2540 0.2491 0.2491 0.2431 0.2052 0.1970 0.1885 0.1640
0.1727 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.68781785
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403701.23203158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36841096
PAW double counting = 61225.32364093 -59603.61535507
entropy T*S EENTRO = -0.00149335
eigenvalues EBANDS = -2533.23198845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07456418 eV
energy without entropy = -416.07307083 energy(sigma->0) = -416.07406640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10913
total energy-change (2. order) :-0.4610646E-01 (-0.1062110E-03)
number of electron 674.0000010 magnetization -0.2138131
augmentation part 200.1965106 magnetization -0.1387032
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.093490 electrons x Angstroem
Tr[quadrupol] -14381.720627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction -3.030248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24242E-01 rms(broyden)= 0.24242E-01
rms(prec ) = 0.27794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5432
24.7624 10.0795 3.2987 3.2987 2.0236 1.7729 1.6363 1.6363 1.3907 1.3907
1.0999 1.0999 1.0711 0.7447 0.7447 0.7250 0.7250 0.5823 0.5823 0.6545
0.6545 0.5529 0.5529 0.4992 0.1170 0.3932 0.3545 0.3130 0.3130 0.3240
0.3088 0.2942 0.2052 0.2689 0.2540 0.2498 0.2474 0.2422 0.1970 0.1885
0.1640 0.1727 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.62181138
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403700.95810443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32842809
PAW double counting = 61224.20063470 -59602.49615957
entropy T*S EENTRO = -0.00166449
eigenvalues EBANDS = -2533.44205086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12067064 eV
energy without entropy = -416.11900616 energy(sigma->0) = -416.12011581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10743
total energy-change (2. order) :-0.2830763E-01 (-0.5198431E-04)
number of electron 674.0000010 magnetization -0.1719589
augmentation part 200.1923331 magnetization -0.1036654
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.108637 electrons x Angstroem
Tr[quadrupol] -14381.780178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000345 eV
added-field ion interaction -3.845346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17760E-01 rms(broyden)= 0.17759E-01
rms(prec ) = 0.19779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5474
24.6396 10.4599 3.4238 3.4238 2.1208 2.1208 1.6509 1.6509 1.3905 1.3905
1.1434 1.0973 1.0973 0.7424 0.7424 0.7476 0.7476 0.7008 0.7008 0.5823
0.5823 0.5890 0.5890 0.4990 0.4990 0.1170 0.3761 0.3512 0.3130 0.3130
0.3229 0.3077 0.2945 0.2685 0.2538 0.2501 0.2468 0.2424 0.2052 0.1970
0.1885 0.1640 0.1727 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.80662309
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403704.42816099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31824517
PAW double counting = 61220.75942716 -59599.03813806
entropy T*S EENTRO = -0.00168880
eigenvalues EBANDS = -2529.19172037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14897827 eV
energy without entropy = -416.14728947 energy(sigma->0) = -416.14841534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10891
total energy-change (2. order) :-0.1454577E-01 (-0.3695351E-04)
number of electron 674.0000010 magnetization -0.1333756
augmentation part 200.1875649 magnetization -0.0756674
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.124006 electrons x Angstroem
Tr[quadrupol] -14381.898300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000450 eV
added-field ion interaction -4.389338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12748E-01 rms(broyden)= 0.12747E-01
rms(prec ) = 0.13682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5521
24.5670 9.8978 3.0020 2.7113 1.3525 1.3525 1.8860 1.7938 1.4246 1.4246
0.8273 0.8273 0.8684 0.8684 0.8020 0.7575 0.7575 0.6100 0.6100 0.5507
0.4366 0.1212 0.3785 0.3519 0.1636 0.1696 0.1735 0.1885 0.2031 0.1975
0.3355 0.3137 0.3026 0.3026 0.2944 0.2682 0.2539 0.2507 0.2459 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.26252647
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403708.66236469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32339868
PAW double counting = 61217.94598388 -59596.20460519
entropy T*S EENTRO = -0.00167330
eigenvalues EBANDS = -2524.45322443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16352404 eV
energy without entropy = -416.16185075 energy(sigma->0) = -416.16296628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11744
total energy-change (2. order) :-0.9302552E-02 (-0.5459481E-04)
number of electron 674.0000010 magnetization -0.0712403
augmentation part 200.1806221 magnetization -0.0266031
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.149501 electrons x Angstroem
Tr[quadrupol] -14382.059157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000654 eV
added-field ion interaction -6.629903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95504E-02 rms(broyden)= 0.95482E-02
rms(prec ) = 0.10413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5554
24.2793 10.7127 3.2408 2.7155 1.8481 1.8481 1.3577 1.3577 1.4624 1.4624
0.9281 0.9281 0.8088 0.8088 0.8946 0.8260 0.8260 0.6232 0.6232 0.5733
0.5733 0.1244 0.3750 0.3580 0.3580 0.1636 0.1696 0.1734 0.1884 0.1974
0.2032 0.3221 0.3052 0.3052 0.2963 0.2736 0.2658 0.2539 0.2506 0.2461
0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.02175749
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403715.82229109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34116410
PAW double counting = 61213.40452160 -59591.63342155
entropy T*S EENTRO = -0.00169650
eigenvalues EBANDS = -2515.10929518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17282660 eV
energy without entropy = -416.17113009 energy(sigma->0) = -416.17226109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10505
total energy-change (2. order) :-0.9371728E-02 (-0.1302937E-04)
number of electron 674.0000010 magnetization -0.0302237
augmentation part 200.1788594 magnetization -0.0012272
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.153812 electrons x Angstroem
Tr[quadrupol] -14382.027817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000692 eV
added-field ion interaction -7.738944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61311E-02 rms(broyden)= 0.61307E-02
rms(prec ) = 0.72573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
24.2111 11.4212 3.4517 2.7320 1.9111 1.9111 1.3619 1.3619 1.4250 1.4250
1.1574 0.9794 0.9794 0.7983 0.7983 0.7857 0.7857 0.6250 0.6250 0.6166
0.6166 0.1243 0.4028 0.3672 0.3672 0.3497 0.1636 0.1696 0.1734 0.1885
0.2032 0.1974 0.3201 0.3060 0.3060 0.2961 0.2685 0.2571 0.2537 0.2511
0.2455 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.91267900
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403716.93747070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33792631
PAW double counting = 61213.84936693 -59592.07507206
entropy T*S EENTRO = -0.00174567
eigenvalues EBANDS = -2512.89431665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18219832 eV
energy without entropy = -416.18045265 energy(sigma->0) = -416.18161643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9547
total energy-change (2. order) :-0.5607350E-02 (-0.1145681E-04)
number of electron 674.0000010 magnetization -0.0422503
augmentation part 200.1777554 magnetization -0.0251612
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.158238 electrons x Angstroem
Tr[quadrupol] -14382.001736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000733 eV
added-field ion interaction -8.905859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40828E-02 rms(broyden)= 0.40824E-02
rms(prec ) = 0.51752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5531
24.2597 11.6936 3.6216 2.7106 1.9780 1.9780 1.3562 1.3562 1.4191 1.4191
1.3382 1.0009 1.0009 0.8026 0.8026 0.7942 0.7942 0.6812 0.6314 0.6314
0.5658 0.5658 0.1239 0.3837 0.3618 0.3587 0.1636 0.1696 0.1734 0.1885
0.1975 0.2031 0.3186 0.3302 0.3031 0.3031 0.2950 0.2682 0.2540 0.2423
0.2453 0.2501 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.74572327
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403718.01045341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33680241
PAW double counting = 61213.96342197 -59592.18680321
entropy T*S EENTRO = -0.00180155
eigenvalues EBANDS = -2510.66112969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18780567 eV
energy without entropy = -416.18600413 energy(sigma->0) = -416.18720516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7998
total energy-change (2. order) :-0.2364295E-02 (-0.3640687E-05)
number of electron 674.0000010 magnetization -0.0449699
augmentation part 200.1782635 magnetization -0.0283681
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.162347 electrons x Angstroem
Tr[quadrupol] -14382.034055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000771 eV
added-field ion interaction -9.137135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37118E-02 rms(broyden)= 0.37116E-02
rms(prec ) = 0.46872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
24.2640 11.8748 3.8315 2.7061 1.9882 1.9882 1.3719 1.3719 1.5630 1.4451
1.4451 0.9998 0.9998 0.8146 0.8146 0.8437 0.8437 0.6362 0.6362 0.6467
0.6370 0.6370 0.5210 0.1240 0.3803 0.3608 0.3608 0.1636 0.1696 0.1734
0.1885 0.2031 0.1975 0.3291 0.3060 0.3060 0.3093 0.2955 0.2681 0.2540
0.2420 0.2446 0.2502 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.51440857
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403718.91208376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33596090
PAW double counting = 61213.55509007 -59591.78067866
entropy T*S EENTRO = -0.00179697
eigenvalues EBANDS = -2509.52750465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19016997 eV
energy without entropy = -416.18837300 energy(sigma->0) = -416.18957098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7195
total energy-change (2. order) :-0.1157906E-02 (-0.2028824E-05)
number of electron 674.0000010 magnetization -0.0254259
augmentation part 200.1787642 magnetization -0.0103351
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.165849 electrons x Angstroem
Tr[quadrupol] -14382.068620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000805 eV
added-field ion interaction -9.334244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36676E-02 rms(broyden)= 0.36674E-02
rms(prec ) = 0.45911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
12.8964 9.9823 3.7891 2.5864 2.2500 1.5503 1.5503 1.4813 1.4813 1.0366
1.0366 0.9672 0.9672 0.7929 0.7929 0.7032 0.7032 0.5828 0.5828 0.5568
0.0791 0.3952 0.3639 0.3639 0.1635 0.1692 0.1729 0.1885 0.1967 0.3412
0.3261 0.3114 0.3053 0.2947 0.2683 0.2396 0.2437 0.2499 0.2499 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.31726555
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403719.79243049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33616443
PAW double counting = 61213.35629480 -59591.58392543
entropy T*S EENTRO = -0.00179800
eigenvalues EBANDS = -2508.44933327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19132787 eV
energy without entropy = -416.18952987 energy(sigma->0) = -416.19072854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6913
total energy-change (2. order) :-0.4463916E-03 (-0.1598450E-05)
number of electron 674.0000010 magnetization -0.0158605
augmentation part 200.1792537 magnetization -0.0050699
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.169623 electrons x Angstroem
Tr[quadrupol] -14382.087778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000842 eV
added-field ion interaction -10.052707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28839E-02 rms(broyden)= 0.28837E-02
rms(prec ) = 0.37485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
12.6349 10.7813 3.9426 2.5962 2.2322 1.5211 1.5211 1.5780 1.5780 1.1956
1.1956 0.8207 0.8207 0.8980 0.8980 0.7018 0.7018 0.6267 0.5916 0.5916
0.0849 0.4467 0.3781 0.3781 0.1634 0.1692 0.1730 0.1885 0.1971 0.3411
0.3387 0.3194 0.3091 0.2994 0.2935 0.2681 0.2385 0.2440 0.2505 0.2480
0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.59876610
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403720.92831146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33834071
PAW double counting = 61213.46865631 -59591.69857388
entropy T*S EENTRO = -0.00177481
eigenvalues EBANDS = -2506.59531177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19177427 eV
energy without entropy = -416.18999946 energy(sigma->0) = -416.19118266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6824
total energy-change (2. order) :-0.7477299E-03 (-0.1233670E-05)
number of electron 674.0000010 magnetization -0.0089987
augmentation part 200.1789564 magnetization -0.0020567
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.171908 electrons x Angstroem
Tr[quadrupol] -14382.089429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000865 eV
added-field ion interaction -10.701026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17714E-02 rms(broyden)= 0.17711E-02
rms(prec ) = 0.23123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3201
13.1892 11.5452 4.0177 2.6099 1.4724 1.4724 1.9703 1.9703 1.9286 1.1304
1.1304 1.0213 1.0213 0.8066 0.8066 0.7720 0.7120 0.7120 0.5751 0.5751
0.5791 0.0893 0.3900 0.3751 0.1634 0.1691 0.1730 0.1962 0.1885 0.3453
0.3453 0.2275 0.3206 0.3118 0.3052 0.2952 0.2763 0.2681 0.2425 0.2504
0.2469 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.95042429
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403721.67856837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33932336
PAW double counting = 61213.54815981 -59591.77704079
entropy T*S EENTRO = -0.00179130
eigenvalues EBANDS = -2505.19946352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19252200 eV
energy without entropy = -416.19073069 energy(sigma->0) = -416.19192489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6512
total energy-change (2. order) :-0.4820307E-03 (-0.5966880E-06)
number of electron 674.0000010 magnetization -0.0100504
augmentation part 200.1786730 magnetization -0.0055970
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.174374 electrons x Angstroem
Tr[quadrupol] -14381.986940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000890 eV
added-field ion interaction -13.455860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12346E-02 rms(broyden)= 0.12342E-02
rms(prec ) = 0.16336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3225
13.1836 11.8103 4.0377 2.6311 2.2085 2.2085 1.4689 1.4689 1.7908 1.2007
1.2007 1.0874 0.8163 0.8163 0.8819 0.8819 0.7214 0.7214 0.5743 0.5743
0.5846 0.5846 0.0909 0.3922 0.3673 0.1634 0.1730 0.1692 0.1968 0.1885
0.3523 0.3407 0.2223 0.3217 0.3106 0.2951 0.3036 0.2709 0.2681 0.2426
0.2503 0.2461 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.19556543
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403722.36390674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34018873
PAW double counting = 61213.49179106 -59591.71950920
entropy T*S EENTRO = -0.00179648
eigenvalues EBANDS = -2501.76177136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19300403 eV
energy without entropy = -416.19120754 energy(sigma->0) = -416.19240520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5360
total energy-change (2. order) :-0.3026385E-03 (-0.2806238E-06)
number of electron 674.0000010 magnetization -0.0124479
augmentation part 200.1786669 magnetization -0.0082923
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.175569 electrons x Angstroem
Tr[quadrupol] -14381.949467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000902 eV
added-field ion interaction -14.595744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83581E-03 rms(broyden)= 0.83523E-03
rms(prec ) = 0.92301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3150
13.2772 11.8549 4.0179 2.5767 2.3357 2.3357 1.4638 1.4638 1.7304 1.2843
1.2345 1.2345 0.9134 0.9134 0.8182 0.8182 0.7163 0.7163 0.6646 0.5996
0.5996 0.5828 0.0915 0.3923 0.3678 0.1634 0.1692 0.1730 0.1885 0.1968
0.3525 0.3383 0.2223 0.3171 0.3171 0.3077 0.2953 0.3018 0.2681 0.2585
0.2426 0.2504 0.2477 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.05566846
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403722.73045904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34042372
PAW double counting = 61213.39177369 -59591.61909673
entropy T*S EENTRO = -0.00179310
eigenvalues EBANDS = -2500.25625819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19330666 eV
energy without entropy = -416.19151357 energy(sigma->0) = -416.19270897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4468
total energy-change (2. order) :-0.2347557E-03 (-0.1606741E-06)
number of electron 674.0000010 magnetization -0.0061342
augmentation part 200.1787350 magnetization -0.0019307
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.176255 electrons x Angstroem
Tr[quadrupol] -14381.931820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000909 eV
added-field ion interaction -15.178650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78159E-03 rms(broyden)= 0.78099E-03
rms(prec ) = 0.84714E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
11.6047 8.5751 3.8388 2.4055 2.4055 2.2687 1.5765 1.5765 1.4614 1.2805
1.2805 0.9516 0.9516 0.7582 0.7582 0.8012 0.6630 0.6105 0.6105 0.5159
0.0936 0.4018 0.3751 0.3511 0.3511 0.1631 0.1687 0.1729 0.1886 0.3189
0.2185 0.2950 0.3028 0.2326 0.2691 0.2661 0.2609 0.2516 0.2440 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.47275581
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403722.94699968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34039711
PAW double counting = 61213.31940424 -59591.54674270
entropy T*S EENTRO = -0.00179155
eigenvalues EBANDS = -2499.45699918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19354142 eV
energy without entropy = -416.19174987 energy(sigma->0) = -416.19294424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6175
total energy-change (2. order) :-0.1444517E-03 (-0.3212006E-06)
number of electron 674.0000010 magnetization -0.0069162
augmentation part 200.1788045 magnetization -0.0043239
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.173922 electrons x Angstroem
Tr[quadrupol] -14382.386220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000885 eV
added-field ion interaction -6.156173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26800E-02 rms(broyden)= 0.26798E-02
rms(prec ) = 0.39221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2384
11.6110 8.5791 3.9994 2.4034 2.4034 2.2684 1.5894 1.5894 1.5678 1.2805
1.2805 0.7799 0.7799 0.9397 0.9397 0.8306 0.0220 0.6378 0.6378 0.5642
0.4980 0.4980 0.4038 0.1634 0.1688 0.1727 0.3708 0.1886 0.3501 0.3468
0.3194 0.2206 0.2952 0.3028 0.2327 0.2689 0.2658 0.2628 0.2517 0.2440
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.49525716
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403723.09049562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34041273
PAW double counting = 61213.34897001 -59591.57670528
entropy T*S EENTRO = -0.00178693
eigenvalues EBANDS = -2508.33577247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19368587 eV
energy without entropy = -416.19189894 energy(sigma->0) = -416.19309023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3203
total energy-change (2. order) :-0.1384693E-04 (-0.3694301E-07)
number of electron 674.0000010 magnetization -0.0067090
augmentation part 200.1788567 magnetization -0.0040811
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.172985 electrons x Angstroem
Tr[quadrupol] -14382.595156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000875 eV
added-field ion interaction -1.994047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27359E-02 rms(broyden)= 0.27357E-02
rms(prec ) = 0.40296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2280
11.6187 8.5954 4.0122 2.4185 2.4185 2.2787 1.5909 1.5909 1.6110 1.3085
1.3085 0.8190 0.8190 0.9431 0.9431 0.8370 0.0172 0.5947 0.5947 0.6289
0.6289 0.5636 0.4062 0.1635 0.1688 0.1727 0.1886 0.3637 0.3637 0.3559
0.3480 0.2174 0.3189 0.3026 0.2952 0.2333 0.2689 0.2656 0.2614 0.2518
0.2438 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65739190
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403723.05826497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34021463
PAW double counting = 61213.33040051 -59591.55819879
entropy T*S EENTRO = -0.00178709
eigenvalues EBANDS = -2512.52989044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19369972 eV
energy without entropy = -416.19191263 energy(sigma->0) = -416.19310402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2339
total energy-change (2. order) : 0.1956119E-05 (-0.2757446E-08)
number of electron 674.0000010 magnetization -0.0067090
augmentation part 200.1788567 magnetization -0.0040811
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.172770 electrons x Angstroem
Tr[quadrupol] -14382.700175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000873 eV
added-field ion interaction 0.070345 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72178644
Ewald energy TEWEN = 353789.67580122
-Hartree energ DENC = -403723.05911597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34019266
PAW double counting = 61213.32888702 -59591.55670210
entropy T*S EENTRO = -0.00178784
eigenvalues EBANDS = -2514.59339252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19369776 eV
energy without entropy = -416.19190993 energy(sigma->0) = -416.19310182
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.8333 2 -73.8235 3 -73.8266 4 -73.8354 5 -73.8337
6 -73.8354 7 -73.8312 8 -73.8360 9 -73.8411 10 -73.8224
11 -73.8337 12 -73.8212 13 -73.8376 14 -73.8320 15 -73.8377
16 -73.8281 17 -74.3454 18 -74.3585 19 -74.3427 20 -74.3465
21 -74.3439 22 -74.3555 23 -74.3394 24 -74.3629 25 -74.3484
26 -74.3456 27 -74.3497 28 -74.3446 29 -74.3567 30 -74.3532
31 -74.3521 32 -74.3573 33 -74.3676 34 -74.3460 35 -74.3725
36 -74.3509 37 -74.3430 38 -74.3369 39 -74.3465 40 -74.3477
41 -74.3486 42 -74.3442 43 -74.3500 44 -74.3452 45 -74.3316
46 -74.3463 47 -74.3719 48 -74.3374 49 -73.8419 50 -73.8152
51 -73.8630 52 -73.8297 53 -73.8896 54 -73.8029 55 -73.8427
56 -73.8334 57 -73.8287 58 -73.8276 59 -73.8296 60 -73.8317
61 -73.8408 62 -73.8760 63 -73.8167 64 -73.8357 65 -39.9335
66 -39.2540 67 -39.4576 68 -40.0022 69 -76.1071 70 -76.2125
71 -77.0025 72 -76.5320 73 -95.2453
E-fermi : -0.1812 XC(G=0): -5.1258 alpha+bet : -5.3837
Fermi energy: -0.1811849636
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5259 1.00000
2 -21.4060 1.00000
3 -20.7244 1.00000
4 -19.4373 1.00000
5 -11.9738 1.00000
6 -9.7813 1.00000
7 -9.4117 1.00000
8 -8.4966 1.00000
9 -8.4154 1.00000
10 -7.9434 1.00000
11 -7.9404 1.00000
12 -7.9384 1.00000
13 -7.9376 1.00000
14 -7.9354 1.00000
15 -7.9316 1.00000
16 -7.4181 1.00000
17 -7.2848 1.00000
18 -7.2512 1.00000
19 -7.0103 1.00000
20 -7.0091 1.00000
21 -7.0059 1.00000
22 -6.8689 1.00000
23 -6.8661 1.00000
24 -6.8657 1.00000
25 -6.8623 1.00000
26 -6.8574 1.00000
27 -6.8489 1.00000
28 -6.8462 1.00000
29 -6.8451 1.00000
30 -6.8430 1.00000
31 -6.6982 1.00000
32 -6.5269 1.00000
33 -6.4052 1.00000
34 -6.4040 1.00000
35 -6.4024 1.00000
36 -6.1235 1.00000
37 -6.1051 1.00000
38 -6.1041 1.00000
39 -6.1004 1.00000
40 -6.0997 1.00000
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42 -6.0951 1.00000
43 -6.0927 1.00000
44 -6.0917 1.00000
45 -6.0904 1.00000
46 -6.0883 1.00000
47 -6.0863 1.00000
48 -6.0850 1.00000
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50 -6.0800 1.00000
51 -6.0011 1.00000
52 -5.9963 1.00000
53 -5.9951 1.00000
54 -5.9390 1.00000
55 -5.9362 1.00000
56 -5.9344 1.00000
57 -5.9321 1.00000
58 -5.9307 1.00000
59 -5.9279 1.00000
60 -5.7758 1.00000
61 -5.7437 1.00000
62 -5.7407 1.00000
63 -5.7380 1.00000
64 -5.7347 1.00000
65 -5.7304 1.00000
66 -5.6191 1.00000
67 -5.6166 1.00000
68 -5.6126 1.00000
69 -5.6110 1.00000
70 -5.6086 1.00000
71 -5.6073 1.00000
72 -5.3313 1.00000
73 -5.2674 1.00000
74 -5.2660 1.00000
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76 -5.2617 1.00000
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78 -5.2397 1.00000
79 -5.1738 1.00000
80 -5.1691 1.00000
81 -5.1336 1.00000
82 -5.1209 1.00000
83 -5.1131 1.00000
84 -5.1027 1.00000
85 -5.0996 1.00000
86 -5.0979 1.00000
87 -5.0828 1.00000
88 -5.0646 1.00000
89 -5.0617 1.00000
90 -5.0589 1.00000
91 -5.0581 1.00000
92 -5.0572 1.00000
93 -5.0343 1.00000
94 -4.7105 1.00000
95 -4.6639 1.00000
96 -4.6612 1.00000
97 -4.6500 1.00000
98 -4.6482 1.00000
99 -4.6442 1.00000
100 -4.6191 1.00000
101 -4.6033 1.00000
102 -4.5990 1.00000
103 -4.5962 1.00000
104 -4.5927 1.00000
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106 -4.5893 1.00000
107 -4.5873 1.00000
108 -4.5865 1.00000
109 -4.5847 1.00000
110 -4.5800 1.00000
111 -4.5694 1.00000
112 -4.5425 1.00000
113 -4.4671 1.00000
114 -4.4602 1.00000
115 -4.4571 1.00000
116 -4.4561 1.00000
117 -4.4526 1.00000
118 -4.4471 1.00000
119 -4.1975 1.00000
120 -4.1846 1.00000
121 -4.1734 1.00000
122 -4.1712 1.00000
123 -4.1650 1.00000
124 -4.1591 1.00000
125 -4.1559 1.00000
126 -4.1520 1.00000
127 -4.1485 1.00000
128 -4.0854 1.00000
129 -4.0840 1.00000
130 -4.0777 1.00000
131 -4.0412 1.00000
132 -4.0218 1.00000
133 -4.0157 1.00000
134 -4.0097 1.00000
135 -4.0082 1.00000
136 -4.0006 1.00000
137 -3.9998 1.00000
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139 -3.8675 1.00000
140 -3.8650 1.00000
141 -3.8640 1.00000
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146 -3.8445 1.00000
147 -3.7693 1.00000
148 -3.7332 1.00000
149 -3.7314 1.00000
150 -3.6402 1.00000
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152 -3.6301 1.00000
153 -3.6277 1.00000
154 -3.6265 1.00000
155 -3.6244 1.00000
156 -3.6157 1.00000
157 -3.5395 1.00000
158 -3.5347 1.00000
159 -3.5296 1.00000
160 -3.4492 1.00000
161 -3.3811 1.00000
162 -3.3780 1.00000
163 -3.3743 1.00000
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165 -3.3683 1.00000
166 -3.3641 1.00000
167 -3.2934 1.00000
168 -3.2720 1.00000
169 -3.2711 1.00000
170 -3.2627 1.00000
171 -3.2584 1.00000
172 -3.2562 1.00000
173 -3.2493 1.00000
174 -3.2169 1.00000
175 -3.2131 1.00000
176 -3.2015 1.00000
177 -3.1957 1.00000
178 -3.1873 1.00000
179 -3.1847 1.00000
180 -3.1809 1.00000
181 -3.1789 1.00000
182 -3.1775 1.00000
183 -3.1736 1.00000
184 -3.1707 1.00000
185 -3.1694 1.00000
186 -3.1682 1.00000
187 -3.1672 1.00000
188 -3.1641 1.00000
189 -3.1598 1.00000
190 -3.1577 1.00000
191 -3.1527 1.00000
192 -3.1503 1.00000
193 -3.1476 1.00000
194 -3.1178 1.00000
195 -3.0579 1.00000
196 -3.0456 1.00000
197 -3.0394 1.00000
198 -3.0341 1.00000
199 -3.0318 1.00000
200 -3.0168 1.00000
201 -3.0076 1.00000
202 -2.9820 1.00000
203 -2.9785 1.00000
204 -2.9690 1.00000
205 -2.9638 1.00000
206 -2.9608 1.00000
207 -2.9145 1.00000
208 -2.8933 1.00000
209 -2.8816 1.00000
210 -2.8748 1.00000
211 -2.8745 1.00000
212 -2.8583 1.00000
213 -2.8508 1.00000
214 -2.8484 1.00000
215 -2.8396 1.00000
216 -2.6778 1.00000
217 -2.5581 1.00000
218 -2.5131 1.00000
219 -2.4763 1.00000
220 -2.4749 1.00000
221 -2.4672 1.00000
222 -2.4655 1.00000
223 -2.4620 1.00000
224 -2.4598 1.00000
225 -2.4129 1.00000
226 -2.4096 1.00000
227 -2.4049 1.00000
228 -2.4040 1.00000
229 -2.4007 1.00000
230 -2.3844 1.00000
231 -2.3505 1.00000
232 -2.3438 1.00000
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spin component 2
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-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71372
E6 (eV) : -19.9411
E8 (eV) : -17.7726
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389323.77507388653.51696************ -404.88875 -172.00291 -4.04420
Hartree399587.92460399088.05429************ -282.15280 -154.58139 32.49379
E(xc) -2990.46224 -2990.95469 -3009.14013 -0.49702 -0.22781 -0.17874
Local ************************806979.52527 670.38535 323.65427 -35.16302
n-local 308.78645 303.08442 241.11669 1.08900 2.41659 0.79432
augment 3335.70151 3337.84026 3449.96044 0.37813 -0.84718 -0.38927
Kinetic 9857.02778 9872.44617 10150.10270 15.58348 1.97903 6.55517
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68595 -39.61898 -26.74335 0.02429 0.01591 -0.01849
-------------------------------------------------------------------------------------
Total -67.99197 -65.60469 -3.08010 -0.07831 0.40652 0.04955
in kB -35.22372 -33.98697 -1.59567 -0.04057 0.21060 0.02567
external pressure = -23.60 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.617E+00 0.181E+00 0.287E+04 0.604E+00 -.152E+00 -.287E+04 0.138E-01 -.338E-01 -.102E+01 0.183E-03 0.284E-02 0.525E-01
0.400E+00 -.853E+00 0.287E+04 -.388E+00 0.845E+00 -.287E+04 -.116E-01 0.543E-02 -.996E+00 0.516E-03 0.127E-02 0.526E-01
-.556E-01 -.674E+00 0.287E+04 0.771E-01 0.687E+00 -.287E+04 -.226E-01 -.166E-01 -.103E+01 0.139E-02 0.265E-02 0.520E-01
0.989E+00 -.196E+01 0.287E+04 -.984E+00 0.196E+01 -.287E+04 -.526E-02 -.107E-02 -.103E+01 0.164E-02 0.146E-02 0.531E-01
0.865E+00 0.165E+01 0.287E+04 -.875E+00 -.163E+01 -.287E+04 0.126E-01 -.252E-01 -.104E+01 0.641E-03 -.262E-03 0.524E-01
0.476E+00 0.109E+01 0.287E+04 -.466E+00 -.107E+01 -.287E+04 -.901E-02 -.139E-01 -.108E+01 0.853E-03 -.208E-02 0.529E-01
-.836E+00 0.230E+01 0.287E+04 0.840E+00 -.227E+01 -.287E+04 -.387E-02 -.341E-01 -.105E+01 0.254E-03 0.349E-03 0.523E-01
0.149E+01 0.678E+00 0.287E+04 -.148E+01 -.669E+00 -.287E+04 -.702E-02 -.428E-02 -.104E+01 0.114E-02 -.243E-02 0.525E-01
-.184E+00 -.210E+01 0.287E+04 0.184E+00 0.210E+01 -.287E+04 0.510E-02 -.290E-02 -.102E+01 -.866E-03 0.101E-02 0.534E-01
0.101E+00 -.110E+01 0.288E+04 -.124E+00 0.112E+01 -.287E+04 0.287E-01 -.223E-01 -.102E+01 -.177E-02 0.200E-02 0.528E-01
-.134E+01 -.913E+00 0.287E+04 0.133E+01 0.906E+00 -.287E+04 0.221E-01 0.554E-02 -.995E+00 -.128E-02 0.445E-03 0.533E-01
0.432E+00 -.170E+01 0.288E+04 -.432E+00 0.172E+01 -.288E+04 0.329E-02 -.182E-01 -.102E+01 0.206E-03 0.211E-02 0.519E-01
-.147E+01 0.116E+01 0.287E+04 0.147E+01 -.117E+01 -.287E+04 0.313E-02 0.803E-02 -.106E+01 -.894E-03 -.263E-02 0.525E-01
-.862E+00 0.156E+01 0.288E+04 0.870E+00 -.153E+01 -.287E+04 -.688E-02 -.213E-01 -.104E+01 0.201E-03 -.126E-02 0.517E-01
-.522E+00 0.101E+01 0.287E+04 0.524E+00 -.102E+01 -.287E+04 0.433E-03 0.929E-02 -.988E+00 -.111E-02 -.326E-02 0.527E-01
0.936E+00 0.910E+00 0.288E+04 -.940E+00 -.890E+00 -.288E+04 0.554E-02 -.176E-01 -.103E+01 -.110E-02 -.223E-02 0.520E-01
0.485E+00 -.202E+01 0.106E+04 -.491E+00 0.203E+01 -.106E+04 0.806E-02 -.147E-01 -.374E+00 0.260E-04 0.128E-02 0.178E+00
-.193E+01 0.460E+00 0.107E+04 0.193E+01 -.436E+00 -.107E+04 -.621E-02 -.255E-01 -.420E+00 0.137E-02 0.129E-02 0.179E+00
-.263E+01 -.266E+01 0.107E+04 0.263E+01 0.269E+01 -.107E+04 -.144E-02 -.353E-01 -.372E+00 0.149E-02 0.221E-02 0.176E+00
0.403E+01 0.855E+00 0.107E+04 -.402E+01 -.821E+00 -.107E+04 -.572E-02 -.367E-01 -.332E+00 -.133E-02 0.694E-03 0.179E+00
-.231E+00 0.145E+01 0.106E+04 0.230E+00 -.146E+01 -.106E+04 0.328E-02 0.118E-01 -.388E+00 -.128E-03 -.919E-03 0.177E+00
0.316E+01 0.414E+01 0.106E+04 -.311E+01 -.413E+01 -.106E+04 -.515E-01 0.230E-02 -.406E+00 -.120E-02 -.257E-02 0.177E+00
0.587E+00 -.149E+01 0.107E+04 -.563E+00 0.151E+01 -.107E+04 -.288E-01 -.252E-01 -.347E+00 0.675E-03 0.532E-03 0.176E+00
0.140E+01 0.237E+01 0.106E+04 -.134E+01 -.236E+01 -.106E+04 -.738E-01 -.578E-02 -.445E+00 0.107E-02 -.135E-02 0.179E+00
-.367E+01 0.436E+00 0.108E+04 0.365E+01 -.394E+00 -.108E+04 0.192E-01 -.436E-01 -.389E+00 0.144E-02 0.298E-03 0.177E+00
-.640E+00 -.574E+01 0.107E+04 0.644E+00 0.574E+01 -.107E+04 -.184E-02 -.404E-02 -.341E+00 0.475E-03 0.305E-02 0.176E+00
0.151E+01 0.723E+00 0.108E+04 -.152E+01 -.728E+00 -.108E+04 0.356E-02 0.619E-02 -.324E+00 -.147E-02 -.148E-03 0.177E+00
0.263E+01 -.523E+01 0.107E+04 -.264E+01 0.522E+01 -.107E+04 0.958E-02 0.947E-02 -.354E+00 -.198E-02 0.200E-02 0.179E+00
-.304E+01 0.369E+01 0.106E+04 0.303E+01 -.369E+01 -.106E+04 0.114E-01 0.744E-02 -.397E+00 0.368E-03 -.183E-02 0.179E+00
-.265E+00 0.576E+00 0.106E+04 0.245E+00 -.594E+00 -.106E+04 0.240E-01 0.193E-01 -.421E+00 -.665E-03 -.134E-02 0.179E+00
-.103E+01 0.545E+01 0.107E+04 0.989E+00 -.545E+01 -.107E+04 0.469E-01 0.772E-02 -.416E+00 -.251E-03 -.303E-02 0.178E+00
0.374E-02 -.290E+01 0.105E+04 -.600E-03 0.281E+01 -.105E+04 -.168E-02 0.929E-01 -.505E+00 0.116E-03 -.710E-04 0.179E+00
0.947E+01 0.177E+02 -.744E+03 -.944E+01 -.177E+02 0.744E+03 -.308E-01 0.167E-02 0.289E+00 -.191E-02 -.200E-02 0.180E+00
0.155E+02 -.549E+01 -.733E+03 -.155E+02 0.548E+01 0.733E+03 0.110E-01 0.623E-02 0.374E+00 -.401E-02 0.113E-02 0.181E+00
0.104E+02 0.975E+01 -.768E+03 -.104E+02 -.974E+01 0.767E+03 0.214E-01 -.776E-02 0.365E+00 -.150E-02 0.360E-03 0.180E+00
0.265E+01 -.366E+01 -.765E+03 -.268E+01 0.362E+01 0.764E+03 0.290E-01 0.334E-01 0.413E+00 0.112E-02 0.354E-03 0.180E+00
0.247E+01 0.144E+02 -.779E+03 -.246E+01 -.144E+02 0.778E+03 -.157E-01 0.122E-01 0.372E+00 0.133E-02 -.219E-02 0.179E+00
-.404E+01 -.554E+01 -.781E+03 0.404E+01 0.553E+01 0.780E+03 0.951E-02 0.637E-02 0.399E+00 0.291E-02 0.101E-03 0.178E+00
0.304E+01 0.643E+01 -.782E+03 -.305E+01 -.646E+01 0.781E+03 0.330E-02 0.235E-01 0.388E+00 -.513E-03 0.375E-03 0.177E+00
0.706E+01 -.629E+01 -.773E+03 -.704E+01 0.635E+01 0.773E+03 -.158E-01 -.610E-01 0.401E+00 -.318E-03 0.223E-03 0.180E+00
-.164E+02 -.761E+01 -.746E+03 0.164E+02 0.760E+01 0.746E+03 -.525E-02 0.150E-01 0.400E+00 0.389E-02 -.794E-03 0.179E+00
-.894E+01 0.146E+02 -.741E+03 0.902E+01 -.146E+02 0.741E+03 -.933E-01 0.128E-01 0.424E+00 0.208E-02 -.297E-02 0.180E+00
-.226E+01 -.880E+01 -.718E+03 0.226E+01 0.882E+01 0.718E+03 -.209E-02 -.235E-01 0.298E+00 -.976E-03 0.384E-03 0.179E+00
-.100E+02 0.576E+01 -.771E+03 0.999E+01 -.583E+01 0.770E+03 -.200E-02 0.824E-01 0.415E+00 0.135E-02 -.668E-03 0.181E+00
-.668E+01 -.162E+02 -.756E+03 0.668E+01 0.163E+02 0.755E+03 0.508E-02 -.655E-01 0.434E+00 0.257E-03 0.310E-02 0.177E+00
-.169E+01 -.163E+01 -.786E+03 0.167E+01 0.163E+01 0.786E+03 0.155E-01 -.251E-02 0.378E+00 -.930E-03 0.104E-02 0.178E+00
0.388E+01 -.196E+02 -.772E+03 -.388E+01 0.196E+02 0.771E+03 0.356E-02 0.786E-01 0.233E+00 -.287E-02 0.284E-02 0.179E+00
-.372E+01 0.634E+01 -.783E+03 0.373E+01 -.634E+01 0.782E+03 -.162E-01 -.378E-02 0.377E+00 0.112E-03 -.118E-02 0.180E+00
0.114E+02 0.604E+02 -.242E+04 -.114E+02 -.610E+02 0.242E+04 -.144E-01 0.534E+00 0.161E+01 -.516E-03 -.240E-02 0.589E-01
0.272E+02 0.612E+02 -.260E+04 -.272E+02 -.614E+02 0.260E+04 -.156E-01 0.159E+00 0.972E+00 0.548E-03 -.523E-03 0.557E-01
0.707E+02 0.565E+02 -.250E+04 -.712E+02 -.573E+02 0.250E+04 0.485E+00 0.840E+00 0.225E+01 -.255E-02 0.785E-03 0.581E-01
-.119E+02 0.679E+02 -.258E+04 0.119E+02 -.680E+02 0.258E+04 -.258E-01 0.473E-01 0.875E+00 0.162E-02 -.210E-02 0.550E-01
0.242E+02 -.843E+02 -.246E+04 -.239E+02 0.851E+02 0.245E+04 -.330E+00 -.815E+00 0.224E+01 -.444E-02 0.149E-02 0.582E-01
0.114E+02 -.242E+02 -.262E+04 -.115E+02 0.243E+02 0.262E+04 0.599E-01 -.758E-01 0.877E+00 -.146E-02 0.232E-03 0.548E-01
0.527E+02 -.279E+02 -.257E+04 -.530E+02 0.281E+02 0.257E+04 0.377E+00 -.241E+00 0.120E+01 -.688E-03 0.722E-03 0.578E-01
0.887E+01 0.822E+01 -.264E+04 -.889E+01 -.818E+01 0.264E+04 0.161E-01 -.316E-01 0.962E+00 0.267E-02 -.101E-02 0.552E-01
0.125E+02 0.180E+02 -.264E+04 -.125E+02 -.181E+02 0.264E+04 0.444E-01 0.114E+00 0.965E+00 -.133E-02 0.172E-02 0.550E-01
-.107E+01 0.121E+02 -.262E+04 0.966E+00 -.121E+02 0.261E+04 0.106E+00 0.190E-01 0.980E+00 0.340E-03 0.667E-03 0.552E-01
-.283E+02 0.193E+02 -.263E+04 0.283E+02 -.193E+02 0.263E+04 0.242E-01 0.299E-01 0.929E+00 -.833E-03 -.113E-03 0.545E-01
-.801E+02 0.223E+02 -.252E+04 0.803E+02 -.224E+02 0.252E+04 -.157E+00 0.138E+00 0.674E+00 0.270E-02 -.238E-02 0.564E-01
-.133E+02 -.230E+02 -.263E+04 0.133E+02 0.230E+02 0.263E+04 -.304E-01 -.459E-01 0.947E+00 0.188E-02 0.143E-02 0.560E-01
-.472E+02 -.852E+02 -.247E+04 0.476E+02 0.853E+02 0.247E+04 -.372E+00 -.496E-01 0.247E+00 0.113E-02 -.203E-03 0.598E-01
-.653E+01 -.529E+02 -.262E+04 0.659E+01 0.531E+02 0.262E+04 -.634E-01 -.134E+00 0.942E+00 -.305E-02 0.259E-02 0.557E-01
-.360E+02 -.290E+02 -.261E+04 0.361E+02 0.291E+02 0.261E+04 -.471E-01 -.376E-01 0.924E+00 0.414E-02 -.921E-03 0.558E-01
-.182E+02 0.201E+02 -.220E+03 0.172E+02 -.190E+02 0.214E+03 0.114E+01 -.206E+01 0.587E+01 0.228E-05 0.919E-05 -.498E-02
-.575E+02 -.429E+02 -.260E+03 0.613E+02 0.453E+02 0.257E+03 -.378E+01 -.238E+01 0.431E+01 0.103E-03 0.331E-04 -.410E-02
-.316E+02 0.300E+02 -.315E+03 0.385E+02 -.331E+02 0.318E+03 -.688E+01 0.324E+01 -.274E+01 -.583E-03 0.244E-03 -.494E-02
0.202E+02 -.925E+02 -.331E+03 -.205E+02 0.100E+03 0.334E+03 0.118E+00 -.780E+01 -.271E+01 -.149E-03 -.374E-03 -.509E-02
-.294E+02 -.124E+03 -.168E+04 0.385E+01 0.119E+03 0.169E+04 0.257E+02 0.543E+01 -.514E+01 -.288E-03 -.607E-03 -.279E-01
0.174E+03 -.212E+01 -.182E+04 -.206E+03 -.205E+02 0.180E+04 0.318E+02 0.227E+02 0.213E+02 -.746E-03 0.930E-03 -.292E-01
-.200E+03 0.264E+03 -.167E+04 0.224E+03 -.300E+03 0.168E+04 -.242E+02 0.357E+02 -.107E+02 -.536E-03 0.923E-03 -.301E-01
0.257E+03 0.120E+02 -.166E+04 -.305E+03 -.118E+02 0.167E+04 0.493E+02 -.113E+01 -.694E+01 0.395E-03 0.362E-03 -.310E-01
-.180E+03 -.110E+03 -.174E+04 0.182E+03 0.120E+03 0.175E+04 -.279E+01 -.894E+01 -.139E+02 -.932E-03 0.774E-04 -.300E-01
-----------------------------------------------------------------------------------------------
-.704E+02 -.451E+02 0.249E+01 -.284E-13 0.199E-12 0.100E-10 0.704E+02 0.451E+02 -.978E+01 -.253E-02 0.175E-02 0.729E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00192 6.36602 0.01974 0.001025 -0.002765 -0.005140
9.61884 8.76662 0.01595 0.000570 -0.002100 0.002114
8.23241 6.36695 0.01876 0.000299 -0.000726 -0.011110
6.84447 8.76709 0.02590 0.001630 -0.001953 -0.005440
12.38714 3.96459 0.02094 0.003891 -0.001433 -0.002781
11.00394 1.56244 0.03048 0.001752 -0.000479 0.000156
9.61789 3.96450 0.02207 0.000067 -0.001478 -0.010189
2.68881 1.56562 0.02090 0.000259 0.001731 -0.004785
15.16005 8.76640 0.03085 0.004121 -0.001582 -0.000969
13.77203 6.36747 0.01641 0.003517 -0.002266 -0.002406
12.38729 8.76599 0.02292 0.002961 -0.000985 0.002873
5.45893 6.36645 0.01580 0.003531 -0.000965 -0.006298
8.23093 1.56248 0.02642 0.001995 0.001264 -0.002943
6.84662 3.96366 0.02005 0.001204 0.000189 -0.007435
5.45999 1.56314 0.02543 0.000738 -0.002332 -0.007505
4.07341 3.96405 0.01614 0.000623 0.000500 -0.011410
12.38781 7.16123 2.31729 0.001899 -0.001710 -0.006436
11.00360 4.75781 2.31690 -0.000725 -0.000396 -0.010149
9.61828 7.16448 2.31390 -0.000466 -0.003250 -0.004405
13.77413 4.76044 2.30790 0.003592 -0.001809 -0.003056
11.00348 9.56090 2.32333 0.001818 0.002916 -0.004791
4.07729 2.36143 2.31895 -0.003056 0.001689 -0.011768
8.23493 9.56612 2.31404 -0.004599 -0.002343 -0.005492
12.39349 2.35800 2.32226 -0.003880 0.004649 0.002436
8.23230 4.76037 2.31139 -0.004177 -0.000789 -0.002097
6.84395 7.16156 2.31308 0.003553 -0.003946 0.002457
5.45890 4.75923 2.30658 -0.000125 0.001010 -0.013183
15.16027 7.15922 2.31639 0.002592 0.000753 -0.004276
9.61923 2.35575 2.32117 -0.002094 0.006407 0.000512
13.77339 9.56074 2.32621 0.003089 -0.000284 -0.002294
6.84570 2.35903 2.32138 0.001600 0.002851 -0.009085
16.54734 9.55527 2.33416 0.001616 0.002075 -0.005010
5.46117 3.15321 4.57258 0.004810 0.001127 -0.013463
4.06952 5.55333 4.55370 -0.000722 0.003095 0.000030
2.68469 3.15289 4.57440 -0.005076 0.000923 -0.004485
12.38419 5.55099 4.56823 -0.001157 0.002505 -0.009266
6.84628 0.75654 4.58630 0.001767 0.001978 -0.007889
11.00230 7.95716 4.58016 0.003555 0.000502 -0.010984
4.07313 0.75853 4.58146 -0.001866 -0.005303 -0.007802
13.77390 7.96176 4.57648 0.000109 0.001475 -0.004185
9.62125 5.55383 4.56613 -0.008080 0.001780 -0.000087
8.24021 3.15168 4.57049 -0.013168 0.003112 -0.008408
6.84622 5.55594 4.55646 -0.005878 -0.005642 0.001385
11.00520 3.14686 4.57874 -0.006840 0.009826 -0.004758
8.23120 7.96970 4.56322 0.001272 -0.009897 0.000460
1.30064 0.75508 4.58561 -0.001962 -0.001602 -0.010268
5.45941 7.95115 4.58966 0.000688 -0.001423 -0.006061
9.61864 0.75264 4.59005 -0.000990 0.003839 -0.007668
6.84865 3.93863 6.84357 -0.009141 -0.003653 -0.019150
5.45617 1.54469 6.88443 0.006577 0.001999 -0.018014
4.05348 3.94042 6.84165 0.010240 -0.006420 -0.016656
8.23111 1.54845 6.88816 0.000111 -0.001294 -0.024103
5.45471 6.34824 6.84841 -0.005820 0.000998 -0.008644
15.15407 8.75428 6.89128 -0.000284 0.001429 -0.013854
13.75410 6.35954 6.84158 -0.005246 -0.002360 -0.007514
12.38462 8.75558 6.88572 -0.003487 0.006741 -0.015412
2.68009 1.54540 6.88456 0.002015 0.000075 -0.020710
12.37829 3.94996 6.87674 -0.001976 0.002566 -0.014469
10.99865 1.54924 6.89136 -0.003471 0.005321 -0.020984
9.62230 3.94750 6.87315 0.002281 0.012979 -0.035935
9.61638 8.75714 6.87913 -0.005129 -0.008648 -0.017615
8.24319 6.36848 6.83061 0.013965 0.000933 0.009263
6.84691 8.75680 6.88326 -0.002122 -0.010332 -0.018411
11.00200 6.35452 6.87670 -0.016485 -0.008159 -0.010297
8.34362 3.66258 9.72578 0.130822 -0.907165 -0.172540
8.24700 5.45054 8.79776 -0.056716 0.049542 0.884697
5.54979 4.88098 9.57165 0.045885 0.059550 -0.038325
4.71251 6.17341 9.55808 -0.149527 0.060917 0.059062
7.61019 5.04937 9.49785 0.144540 0.431599 0.038765
4.70548 5.25496 9.23032 0.044697 0.095610 0.127276
8.56169 3.28928 10.66570 -0.337899 -0.497693 0.237063
6.35712 4.49969 11.50614 0.588883 -0.928148 0.473004
7.81017 4.52232 11.34679 -0.387997 1.644876 -1.113138
-----------------------------------------------------------------------------------
total drift: -0.000291 -0.000251 -0.001023
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.9074172003 eV
energy without entropy= -453.9056293640 energy(sigma->0) = -453.90682125
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.792
2 0.375 0.214 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.792
9 0.376 0.214 7.202 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.835
18 0.366 0.273 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.198 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.195 7.835
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.197 7.836
37 0.365 0.272 7.197 7.834
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.197 7.835
40 0.365 0.273 7.197 7.835
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.838
44 0.366 0.273 7.198 7.837
45 0.366 0.273 7.201 7.840
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.371 0.214 7.214 7.799
50 0.375 0.213 7.204 7.792
51 0.366 0.212 7.210 7.788
52 0.375 0.215 7.202 7.792
53 0.363 0.215 7.207 7.786
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.208 7.799
56 0.375 0.215 7.201 7.792
57 0.375 0.214 7.202 7.791
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.201 7.791
60 0.376 0.217 7.208 7.801
61 0.376 0.215 7.201 7.792
62 0.382 0.226 7.214 7.822
63 0.374 0.213 7.204 7.792
64 0.375 0.215 7.202 7.793
65 1.089 0.737 0.374 2.201
66 1.115 0.636 0.310 2.061
67 1.153 0.649 0.349 2.151
68 1.179 0.629 0.353 2.161
69 0.153 0.624 0.000 0.777
70 0.148 0.639 0.000 0.786
71 0.152 0.631 0.000 0.783
72 0.155 0.623 0.000 0.778
73 0.530 0.669 0.089 1.288
--------------------------------------------------
tot 29.36 21.45 462.32 513.12
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 -0.000 -0.000 -0.000 -0.000
66 0.000 0.000 -0.000 0.000
67 0.000 0.000 0.000 0.000
68 0.000 0.000 0.000 0.000
69 0.000 -0.000 0.000 -0.000
70 0.000 0.000 0.000 0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 0.00 -0.01 -0.01
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5433.626
User time (sec): 4286.047
System time (sec): 1147.580
Elapsed time (sec): 5438.770
Maximum memory used (kb): 218512.
Average memory used (kb): N/A
Minor page faults: 193864
Major page faults: 7
Voluntary context switches: 3302